bmse000284 Benzonitrile at BMRB

Benzonitrile

Benzoic acid nitrile; Benzenenitrile; Cyanobenzene; Fenylkyanid [Czech]; Benzonitrile; Benzenecarbonitrile; Benzene, cyano-; Phenyl cyanide; Benzonitrile [UN2224] [Poison]; Phenylcyanide; BENZONITRILE

Molecular Formula: C7 H5 N
Natural Isotopic Abundance Mass: 103.1213000000
Mono-Isotopic Molecular Masses: C12N14: 103.042199166; C13N14: 110.06568303; C12N15: 104.039234059; C13N15: 111.0627179235

Benzonitrile

InCHi String:
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

canonical SMILES:
C1=CC=C(C=C1)C#N

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
benzonitrile

PubChem Substance (SID):   85165088   150579   12002
PubChem Compound (CID):   7505
KEGG: Compound ID   C09814
CAS Registry IDs:   100-47-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 000100470   EINECS 202-855-7   CCRIS 3184   HSDB 45

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.