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3-(3-bromophenyl)-3-chloro-3H-diazirine
No full textThis 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/C7H4BrClN2/c8-6-3-1-2-5(4-6)7(9)10-11-7/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Brc1cccc(c1)C1(Cl)N=N1, 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-40222
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:0000596 | distortionless enhancement with polarization transfer (DEPT)
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:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
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 Investigation
heteronuclear single quantum coherence (HSQC) (1-azido-4-tert-butylbenzene)
No full textdataset for heteronuclear single quantum coherence (HSQC
correlation spectroscopy (COSY) (1-azido-4-tert-butylbenzene)
No full textdataset for correlation spectroscopy (COSY
distortionless enhancement with polarization transfer (DEPT) (1-azido-4-tert-butylbenzene)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
distortionless enhancement with polarization transfer (DEPT) ([4-(sulfanylmethyl)phenyl]methanethiol)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
distortionless enhancement with polarization transfer (DEPT) (2-(dibromomethyl)naphthalene)
No full textdataset for distortionless enhancement with polarization transfer (DEPT