chempirical

Methyl o-cyanobenzoate

C9H7NO2CAS 6587-24-2161.16 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
50–51 °C
Boiling point
147 °C (at 11 Torr)
logP
1.34Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
6587-24-2
SMILES
COC(=O)c1ccccc1C#N
InChIKey
RAMPDACRJWTXEV-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 2-cyano-, methyl ester
  • Benzoic acid, o-cyano-, methyl ester
  • Methyl 2-cyanobenzoate
  • 2-Cyanobenzoic acid methyl ester

Work with Methyl o-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 phthalate131-11-366 % similar Methyl 2-bromobenzoate610-94-656 % similar Methyl 2-methylbenzoate89-71-456 % similar Methyl salicylate119-36-854 % similar Methyl anthranilate134-20-354 % similar Methyl 2-fluorobenzoate394-35-454 % similar Methyl thiosalicylate4892-02-854 % similar Methyl 2-methoxybenzoate606-45-154 % 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

PubChem CAS Common Chemistry NIST WebBook