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CHEBI:85131 - 3-(1-cyanoethyl)benzoic acid

ChEBI IDCHEBI:85131
ChEBI Name3-(1-cyanoethyl)benzoic acid
Stars
DefinitionBenzoic acid meta-substituted with a 1-cyanoethyl group.
Last Modified6 March 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC10H9NO2
Net Charge0
Average Mass175.187
Monoisotopic Mass175.06333
SMILESCC(C#N)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
InChIKeyIRYIYPWRXROPSX-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-(1-cyanoethyl)benzoic acid (CHEBI:85131) is a benzoic acids (CHEBI:22723)
IUPAC Name 
3-(1-cyanoethyl)benzoic acid
Synonyms  Source
m-(1-Cyanoethyl)benzoic acidChemIDplus
meta-(1-cyanoethyl)benzoic acidChEBI
2-(3-carboxyphenyl)propiononitrileChEBI
2-(3-carboxyphenyl)propionitrileChEBI
2-(3-carboxyphenyl)propanenitrileChEBI
3-(1-Cyanethyl)benzoesäureChEBI
Registry NumbersSources
Reaxys:2211707Reaxys
CAS:5537-71-3ChemIDplus
Citations