chempirical

2-Cyanobenzeneacetic acid

C9H7NO2CAS 18698-99-2161.16 g/mol

Open in Covalent MOL file
NOHO
Carboxylic acidNitrile

Properties

Molecular formula
C9H7NO2
Molar mass
161.16 g/mol
Exact mass
161.0477 Da
Melting point
122–123 °C
logP
1.19Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
18698-99-2
SMILES
N#Cc1ccccc1CC(=O)O
InChIKey
QLHZKPQKYARBGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(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

4 names
  • Benzeneacetic acid, 2-cyano-
  • Acetic acid, (o-cyanophenyl)-
  • 2-Cyanophenylacetic acid
  • 2-(2-Cyanophenyl)acetic acid

Work with 2-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

1,2-Benzenediacetic acid7500-53-066 % similar 2-Bromophenylacetic acid18698-97-056 % similar (2-Hydroxyphenyl)acetic acid614-75-556 % similar (2-Chlorophenyl)acetic acid2444-36-254 % similar 2-Aminophenylacetic acid3342-78-754 % similar 2-Aminomethylphenylacetic acid40851-65-854 % similar (2-Fluorophenyl)acetic acid451-82-154 % similar (2-Methylphenyl)acetic acid644-36-054 % 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 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7 3-Aminocoumarin1635-31-0

Elsewhere

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