ChEBI
  Marvin  09140513492D          

  8  8  0  0  0  0            999 V2000
    5.9592   -3.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:27991

> <NAME>
benzonitrile

> <DEFINITION>
A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3033; CHEBI:22725

> <SYNONYM>
Phenyl cyanide; Cyanobenzene; C6H5-CN; Benzonitrile; benzoic acid nitrile; benzenenitrile

> <IUPAC_NAME>
phenyl cyanide; benzonitrile

> <FORMULA>
C7H5N

> <MASS>
103.12134

> <MONOISOTOPIC_MASS>
103.04220

> <CHARGE>
0

> <SMILES>
N#Cc1ccccc1

> <INCHI>
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

> <INCHIKEY>
JFDZBHWFFUWGJE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506893

> <CAS_REGISTRY_NUMBER>
100-47-0

> <GMELIN_REGISTRY_NUMBER>
2653

> <CHEMIDPLUS>
100-47-0

> <KEGG_COMPOUND_ACCESSION>
C09814

> <METACYC_ACCESSION>
CPD-15582

> <NIST_CHEMISTRY_WEBBOOK>
100-47-0

> <WIKIPEDIA_ACCESSION>
Benzonitrile

> <PUBMED_CITATION>
24129580

$$$$