cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nfebpmffsgvanx-uhfffaoysa-n.1
title: 9-ethynylcarbazole
title: InChI=1S/C14H9N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1,3-10H

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/C14H9N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1,3-10H, and canonical SMILES descriptor[cheminf_000007]: C#Cn1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: 9-ethynylcarbazole.
 
 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-29316

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 50.7 - 63.9 (°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/nfebpmffsgvanx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (9-ethynylcarbazole)
title: InChI=1S/C14H9N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1,3-10H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/nfebpmffsgvanx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (9-ethynylcarbazole)
title: InChI=1S/C14H9N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1,3-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nfebpmffsgvanx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (9-ethynylcarbazole)
title: InChI=1S/C14H9N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1,3-10H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

description: dataset for mass spectrometry (MS)
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n.1
title: (Z)-9-(2-chlorovinyl)-9H-carbazole
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

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/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-, and canonical SMILES descriptor[cheminf_000007]: Cl/C=C\n1c2ccccc2c2c1cccc2, 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-29322

 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: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
DOI: 10.14272/yhuddyanzikysu-ktkrtigzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H10ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-10H/b10-9-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oapqckmrampkhh-uhfffaoysa-n.1
title: 6-azidoquinoxaline
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

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/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1ccc2c(c1)nccn2, and by the IUPAC name[cheminf_000107]: 6-azidoquinoxaline.
 
 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-21605

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/oapqckmrampkhh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-azidoquinoxaline)
title: InChI=1S/C8H5N5/c9-13-12-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ybjfsdxucgyjsk-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-bromo-3-methylquinoxaline)
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ybjfsdxucgyjsk-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-bromo-3-methylquinoxaline)
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ybjfsdxucgyjsk-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (2-bromo-3-methylquinoxaline)
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ybjfsdxucgyjsk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-bromo-3-methylquinoxaline)
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ybjfsdxucgyjsk-uhfffaoysa-n.2
title: 2-bromo-3-methylquinoxaline
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

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/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1nc2ccccc2nc1Br, and by the IUPAC name[cheminf_000107]: 2-bromo-3-methylquinoxaline.
 
 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-21612

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 102.3 - 103.2 (°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/ybjfsdxucgyjsk-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-bromo-3-methylquinoxaline)
title: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.15468/dl.gs7k9a
title: Occurrence Download

description: A dataset containing 868 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Exodeconus Raf."
 ]
}

 The dataset includes 868 records from 54 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011168-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/heroycyjpfrist-uhfffaoysa-n.1
title: N-phenyltetrazolo[1,5-a]quinoxalin-4-amine
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

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/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16), and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)Nc1nc2ccccc2n2c1nnn2, and by the IUPAC name[cheminf_000107]: N-phenyltetrazolo[1,5-a]quinoxalin-4-amine.
 
 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-22142

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 194.8 - 208.7 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/heroycyjpfrist-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-phenyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C14H10N6/c1-2-6-10(7-3-1)15-13-14-17-18-19-20(14)12-9-5-4-8-11(12)16-13/h1-9H,(H,15,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vpmjbjsltpbzlr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vpmjbjsltpbzlr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vpmjbjsltpbzlr-uhfffaoysa-n.1
title: 3,6-dibromobenzene-1,2-diamine
title: InChI=1S/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2

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/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2, and canonical SMILES descriptor[cheminf_000007]: Nc1c(Br)ccc(c1N)Br, and by the IUPAC name[cheminf_000107]: 3,6-dibromobenzene-1,2-diamine.
 
 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-27618

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 98.4 - 99.0 (°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: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/vpmjbjsltpbzlr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vpmjbjsltpbzlr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dgyakmsnmtxwbm-uhfffaoysa-n.2
title: 2,3-dichloro-6,7-diphenylquinoxaline
title: InChI=1S/C20H12Cl2N2/c21-19-20(22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/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/C20H12Cl2N2/c21-19-20(22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H, and canonical SMILES descriptor[cheminf_000007]: Clc1nc2cc(c3ccccc3)c(cc2nc1Cl)c1ccccc1, 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]:
 
 ClC(Cl)Cl
 
 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-27201

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 167.7 - 171.3 (°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/dgyakmsnmtxwbm-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C20H12Cl2N2/c21-19-20(22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/dgyakmsnmtxwbm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H12Cl2N2/c21-19-20(22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)