3-Cyanobenzeneacetic acid

C₉H₇NO₂CAS 1878-71-3161.16 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₉H₇NO₂
Molar mass: 161.16 g/mol
Exact mass: 161.0477 Da
Melting point: 117.5–118.5 °C
logP: 1.19Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

1878-71-3

SMILES

N#Cc1cccc(CC(=O)O)c1

InChIKey

ZNXMNKGBHYVNNE-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzeneacetic acid, 3-cyano-
Acetic acid, (m-cyanophenyl)-
(m-Cyanophenyl)acetic acid
3-Cyanophenylacetic acid
2-(3-Cyanophenyl)acetic acid

Work with 3-Cyanobenzeneacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Cyanophenylacetic acid5462-71-566 % similar 1,3-Benzenediacetic acid19806-17-866 % similar 3′-Hydroxyphenylacetic acid621-37-461 % similar Phenylacetic acid103-82-258 % similar 3-(Hydroxymethyl)benzonitrile874-97-557 % similar (3-Chlorophenyl)acetic acid1878-65-557 % similar 3-Fluorophenylacetic acid331-25-957 % similar (3-Aminophenyl)acetic acid14338-36-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Phenyl-5(4H)-isoxazolone1076-59-1 8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Azlactone1199-01-5 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7

Elsewhere

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