cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n.1
title: 4-(2-thienyl)-N,N-bis(3,4,5-trimethoxyphenyl)aniline
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(cc(c1OC)OC)N(c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)c1cccs1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28448 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 163.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Dichloromethane-d2 [54.0 ppm], ppm) δ = 154.4 (4C), 147.9 (1C), 144.8 (1C), 143.7 (2C), 135.2 (2C), 128.6 (1C), 128.3 (1C), 126.9 (2C), 124.4 (1C), 123.2 (2C), 122.6 (1C), 103.2 (4C), 61.1 (2C), 56.6 (4C).
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline)
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 437/435 (99/100) [M]+, 431 (23), 422/420 (28/29); HRMS–FAB (m/z): [M]+ calcd for C26H30N179Br1, 435.1556, found 435.1554.
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n.1
title: (4-bromophenyl)-bis(4-tert-butylphenyl)amine
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C, and by the IUPAC name[cheminf_000107]: N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28364 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 166.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline)
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.32–7.27 (m, 6H), 7.03–7.01 (m, 4H), 6.97–6.93 (m, 2H), 1.34 (s, 18H).
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline)
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3040, 2959, 2900, 2864, 1602, 1579, 1507, 1483, 1460, 1391, 1361, 1322, 1295, 1283, 1268, 1201, 1191, 1177, 1109, 1069, 1014, 1006, 827, 816, 749, 735, 710, 693, 568, 554, 541 cm–1.
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline)
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 147.3 (1C), 146.0 (2C), 144.6 (2C), 131.9 (2C), 126.1 (4C), 124.3 (2C), 124.0 (4C), 113.7 (1C), 34.3 (2C), 31.4 (6C).
DOI: 10.14272/npgglzwvrnblfx-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) (N-(4-bromophenyl)-4-tert-butyl-N-(4-tert-butylphenyl)aniline)
title: InChI=1S/C26H30BrN/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6/h7-18H,1-6H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n.1
title: bis(4-methoxyphenyl)-[4-(2-thienyl)phenyl]amine
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cccs1, and by the IUPAC name[cheminf_000107]: N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28455 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 117.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 7.43–7.39 (m, 2H), 7.21–7.19 (m, 2H), 7.08–7.03 (m, 5H), 6.90–6.87 (m, 2H), 6.87–6.83 (m, 4H), 3.79 (s, 6H). Water from CD2Cl2 1.56 ppm.
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Dichloromethane-d2 [54.0 ppm], ppm) δ = 156.7 (2C), 148.9 (1C), 145.1 (1C), 141.1 (2C), 128.5 (1C), 127.3 (4C), 127.0 (2C), 126.9 (1C), 124.0 (1C), 122.2 (1C), 120.8 (2C), 115.2 (4C), 56.0 (2C).
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3105, 3012, 2945, 2922, 2900, 2832, 1871, 1731, 1599, 1534, 1494, 1453, 1439, 1434, 1425, 1402, 1354, 1332, 1298, 1278, 1266, 1241, 1191, 1183, 1160, 1130, 1101, 1082, 1035, 1007, 955, 936, 909, 844, 826, 812, 782, 737, 715, 696, 646, 642, 632, 595, 569, 537, 527 cm–1.
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 389/388/387 (12/39/100) [M]+; HRMS–FAB (m/z): [M]+ calcd for C24H21O2N1S1, 387.1288, found 387.1290.
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-dimethoxy-9H-carbazole)
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.6 (2C), 135.2 (2C), 123.7 (2C), 115.2 (2C), 111.5 (2C), 102.8 (2C), 56.0 (2C).
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-dimethoxy-9H-carbazole)
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n.1
title: 3,6-dimethoxy-9H-carbazole
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)c1cc(OC)ccc1[nH]2, and by the IUPAC name[cheminf_000107]: 3,6-dimethoxy-9H-carbazole. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28462 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 102.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-dimethoxy-9H-carbazole)
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 70 °C): 228/227 (12/100) [M]+, 213/212 (14/95), 197 (10), 184 (24), 141/140 (30/14), 69 (15); HRMS–EI (m/z): [M]+ calcd for C14H13N1O2, 227.0946; found, 227.0941.
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-dimethoxy-9H-carbazole)
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.78 (s, 1H), 7.52 (d, J = 2.5 Hz, 2H), 7.29 (d, J = 8.8 Hz, 2H), 7.07 (dd, J = 2.5 Hz, J = 8.8 Hz, 2H), 3.95 (s, 6H).
DOI: 10.14272/yqkmwxhjsieaex-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-dimethoxy-9H-carbazole)
title: InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3357, 2992, 2961, 2941, 2836, 1857, 1611, 1575, 1494, 1482, 1468, 1451, 1435, 1333, 1302, 1281, 1265, 1230, 1205, 1179, 1149, 1122, 1111, 1021, 932, 909, 843, 807, 775, 737, 730, 642, 595, 558 cm–1.
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n.1
title: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1scc2c1OCCO2, and by the IUPAC name[cheminf_000107]: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28498 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 91.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3105, 2979, 2932, 2874, 1577, 1486, 1476, 1438, 1387, 1371, 1364, 1336, 1309, 1269, 1247, 1211, 1181, 1169, 1139, 1115, 1067, 1047, 1007, 983, 965, 941, 905, 861, 851, 839, 816, 756, 738, 704, 664, 646, 577, 564 cm–1.
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 149.0 (1C), 142.3 (1C), 107.5 (1C), 83.8 (2C), 65.0 (1C), 64.3 (1C), 24.7 (4C), C-B (1C) signal missing due to coupling with B.
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 50 °C): 268 (100) [M]+, 225 (67), 181 (52), 169/168 (50/52), 131 (29); HRMS–EI (m/z): [M]+ calcd for C12H17O4B1S1, 268.0935; found, 268.0937.
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 6.63 (s, 1H), 4.32–4.30 (m, 2H), 4.20–4.18 (m, 2H), 1.34 (s, 12H).
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0000594
title: 11B nuclear magnetic resonance spectroscopy (11B NMR) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for 11B nuclear magnetic resonance spectroscopy (11B NMR) 11B NMR (128 MHz, Chloroform-d [77.0 ppm], ppm) δ = 9.7.
DOI: 10.14272/hrlhwimniqohrf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)
title: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n.1
title: 4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1cccs1, and by the IUPAC name[cheminf_000107]: 4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28490 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 66.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations