Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:38 UTC
Update Date2024-04-30 20:52:20 UTC
Metabolite IDMMDBc0054268
Metabolite Identification
Common Name4-cyanobenzaldehyde
Description4-formylbenzonitrile belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-formylbenzonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
4-CyanobenzaldehydeMeSH
Molecular FormulaC8H5NO
Average Mass131.134
Monoisotopic Mass131.037113785
IUPAC Name4-formylbenzonitrile
Traditional Namebenzonitrile, 4-formyl-
CAS Registry NumberNot Available
SMILES
O=CC1=CC=C(C=C1)C#N
InChI Identifier
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChI KeyWZWIQYMTQZCSKI-UHFFFAOYSA-N