CHEBI:27991 - benzonitrile

ChEBI IDCHEBI:27991
ChEBI Namebenzonitrile
Stars
DefinitionA nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.
Secondary ChEBI IDsCHEBI:3033, CHEBI:22725
Last Modified24 June 2025
DownloadsMolfile
FormulaC7H5N
Net Charge0
Average Mass103.124
Monoisotopic Mass103.04220
SMILESN#Cc1ccccc1
InChIInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
benzonitrile (CHEBI:27991) is a benzenes (CHEBI:22712)
benzonitrile (CHEBI:27991) is a nitrile (CHEBI:18379)
Incoming Relation(s)
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile (CHEBI:46581) has functional parent benzonitrile (CHEBI:27991)
2,6-dichlorobenzonitrile (CHEBI:943) has functional parent benzonitrile (CHEBI:27991)
3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile (CHEBI:39979) has functional parent benzonitrile (CHEBI:27991)
4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) has functional parent benzonitrile (CHEBI:27991)
4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:63872) has functional parent benzonitrile (CHEBI:27991)
4-cyanophenol (CHEBI:38622) has functional parent benzonitrile (CHEBI:27991)
benzonitrile oxide (CHEBI:37829) has functional parent benzonitrile (CHEBI:27991)
perampanel (CHEBI:71013) has functional parent benzonitrile (CHEBI:27991)
IUPAC Names 
benzonitrile
phenyl cyanide
Synonyms  Source
BenzonitrileKEGG COMPOUND
Phenyl cyanideKEGG COMPOUND
CyanobenzeneKEGG COMPOUND
C6H5‒CNIUPAC
benzenenitrileNIST Chemistry WebBook
benzoic acid nitrileNIST Chemistry WebBook
UniProt Name  Source
benzonitrileUniProt
Manual XrefsDatabases
C09814KEGG COMPOUND
C09814KEGG COMPOUND
c0367UM-BBD
BenzonitrileWikipedia
CPD-15582MetaCyc
Registry NumbersSources
Gmelin:2653Gmelin
Beilstein:506893Beilstein
CAS:100-47-0KEGG COMPOUND
CAS:100-47-0ChemIDplus
CAS:100-47-0NIST Chemistry WebBook
Citations