cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jqjkgidviwrsit-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-3-(4-methylphenyl)diazirine)
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jqjkgidviwrsit-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-methylphenyl)diazirine)
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jqjkgidviwrsit-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-3-(4-methylphenyl)diazirine)
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/jqjkgidviwrsit-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (3-chloro-3-(4-methylphenyl)diazirine)
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/jqjkgidviwrsit-uhfffaoysa-n.1
title: 3-chloro-3-(p-tolyl)-3H-diazirine
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/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/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: ClC1(N=N1)c1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: 3-chloro-3-(4-methylphenyl)diazirine.
 
 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-40475

 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:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/jqjkgidviwrsit-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-methylphenyl)diazirine)
title: InChI=1S/C8H7ClN2/c1-6-2-4-7(5-3-6)8(9)10-11-8/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bwvptmjtrjuypg-uhfffaoysa-n.2
title: (rac)-4-azido[2.2]paracyclophane
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

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/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.
 
 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-40565

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 87.6 - 91.6 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-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)
 
 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/bwvptmjtrjuypg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-azidotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15N3/c17-19-18-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n.1
title: 4-chloro-3-(3-chlorophenyl)-3H-diazirine
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

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/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)C1(Cl)N=N1, and by the IUPAC name[cheminf_000107]: 3-chloro-3-(4-chlorophenyl)diazirine.
 
 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-40236

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/ryyjjenvudzmco-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ryyjjenvudzmco-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (3-chloro-3-(4-chlorophenyl)diazirine)
title: InChI=1S/C7H4Cl2N2/c8-6-3-1-5(2-4-6)7(9)10-11-7/h1-4H

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n.1
title: 3-chloro-3-phenyl-3H-diazirine
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/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/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H, and canonical SMILES descriptor[cheminf_000007]: ClC1(N=N1)c1ccccc1, and by the IUPAC name[cheminf_000107]: 3-chloro-3-phenyldiazirine.
 
 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-40138

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (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/vwayxulolutahi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/vwayxulolutahi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-chloro-3-phenyldiazirine)
title: InChI=1S/C7H5ClN2/c8-7(9-10-7)6-4-2-1-3-5-6/h1-5H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n.1
title: 3-chloro-3-(4-methoxyphenyl)-3H-diazirine
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/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/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C1(Cl)N=N1, and by the IUPAC name[cheminf_000107]: 3-chloro-3-(4-methoxyphenyl)diazirine.
 
 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-40212

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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/sxazxnywepknns-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/sxazxnywepknns-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (3-chloro-3-(4-methoxyphenyl)diazirine)
title: InChI=1S/C8H7ClN2O/c1-12-7-4-2-6(3-5-7)8(9)10-11-8/h2-5H,1H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bbnjbchepcefrh-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)