cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n.1
title: 4,5-dimethoxybenzene-1,2-dicarbonitrile
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,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/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(C#N)c(cc1OC)C#N, and by the IUPAC name[cheminf_000107]: 4,5-dimethoxybenzene-1,2-dicarbonitrile.
 
 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-27728

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 155.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zyclqxmmfjrepj-uhfffaoysa-n.1
title: 1,2-dibromo-4,5-dimethoxybenzene
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,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/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(Br)c(cc1OC)Br, and by the IUPAC name[cheminf_000107]: 1,2-dibromo-4,5-dimethoxybenzene.
 
 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-27563

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 92.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/zyclqxmmfjrepj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1,2-dibromo-4,5-dimethoxybenzene)
title: InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/blfqapupztzfgb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/blfqapupztzfgb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/blfqapupztzfgb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/blfqapupztzfgb-uhfffaoysa-n.1
title: methyl 4-(5,6-dicyano-1H-benzo[d]imidazol-2-yl)benzoate
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

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/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nc2c([nH]1)cc(c(c2)C#N)C#N, 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-27885

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/blfqapupztzfgb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/blfqapupztzfgb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.t5sxsy
title: Occurrence Download

description: A dataset containing 73 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Uruguay",
 "PublishingOrg is 28eb1a3f-1c15-4a95-931a-4af90ecb574d",
 "TaxonKey is Cerdocyon thous (Linnaeus, 1766)"
 ]
}

 The dataset includes 73 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007985-250227182430271/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/pckazqywudifqm-uhfffaoysa-n.2
title: 4,5-diaminobenzene-1,2-dicarbonitrile
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

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/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cc(N)c(cc1C#N)N, and by the IUPAC name[cheminf_000107]: 4,5-diaminobenzene-1,2-dicarbonitrile.
 
 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-27878

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 263.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/pckazqywudifqm-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4,5-diaminobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pckazqywudifqm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-diaminobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pckazqywudifqm-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-diaminobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pckazqywudifqm-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (4,5-diaminobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pckazqywudifqm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,5-diaminobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.7q67z4
title: Occurrence Download

description: A dataset containing 155 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Euphorbia umbellata (Pax) Bruyns)",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1945"
 ]
}

 The dataset includes 155 records from 45 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007898-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n.1
title: 3,6-bis[4-trifluoromethylphenyl]benzene-1,2-dicarbonitrile
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

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/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F, 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-28020

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 245.8 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/bnarfeozlawzrf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bnarfeozlawzrf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H10F6N2/c23-21(24,25)15-5-1-13(2-6-15)17-9-10-18(20(12-30)19(17)11-29)14-3-7-16(8-4-14)22(26,27)28/h1-10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sktszltudjzcex-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-diphenylbenzene-1,2-dicarbonitrile)
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sktszltudjzcex-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-diphenylbenzene-1,2-dicarbonitrile)
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/sktszltudjzcex-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-diphenylbenzene-1,2-dicarbonitrile)
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sktszltudjzcex-uhfffaoysa-n.1
title: 3,6-diphenylbenzene-1,2-dicarbonitrile
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

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/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1ccccc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: 3,6-diphenylbenzene-1,2-dicarbonitrile.
 
 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-27871

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 210.6 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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)
 
 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/sktszltudjzcex-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-diphenylbenzene-1,2-dicarbonitrile)
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/sktszltudjzcex-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-diphenylbenzene-1,2-dicarbonitrile)
title: InChI=1S/C20H12N2/c21-13-19-17(15-7-3-1-4-8-15)11-12-18(20(19)14-22)16-9-5-2-6-10-16/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fcapkppcjbyhec-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ([2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate)
title: InChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/fcapkppcjbyhec-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate)
title: InChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fcapkppcjbyhec-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ([2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate)
title: InChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/fcapkppcjbyhec-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ([2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate)
title: InChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)