chempirical

Methyl 4-cyanobenzoate

C9H7NO2CAS 1129-35-7161.16 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C9H7NO2
Molar mass
161.16 g/mol
Exact mass
161.0477 Da
Melting point
62 °C
Boiling point
142–144 °C (at 12 Torr)
logP
1.34Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
1129-35-7
SMILES
COC(=O)c1ccc(C#N)cc1
InChIKey
KKZMIDYKRKGJHG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3

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Names and synonyms

6 names
  • Benzoic acid, 4-cyano-, methyl ester
  • Benzoic acid, p-cyano-, methyl ester
  • Methyl p-cyanobenzoate
  • p-Cyanobenzoic acid methyl ester
  • 4-(Methoxycarbonyl)benzonitrile
  • 4-Cyanobenzoic acid methyl ester

Work with Methyl 4-cyanobenzoate

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

Dimethyl terephthalate120-61-667 % similar Ethyl p-cyanobenzoate7153-22-263 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar Methyl benzoate93-58-360 % similar Methyl 4-cyanomethylbenzoate76469-88-058 % similar Methyl 4-cyano-2-methylbenzoate103261-67-258 % similar Methyl 4-biphenylcarboxylate720-75-258 % similar Methyl P-toluate99-75-256 % 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 m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7 3-Aminocoumarin1635-31-0 1H-Indole-5-carboxylic acid1670-81-1

Elsewhere

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