chempirical

Methyl m-cyanobenzoate

C9H7NO2CAS 13531-48-1161.16 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
38–40 °C
logP
1.34Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
13531-48-1
SMILES
COC(=O)c1cccc(C#N)c1
InChIKey
XPBHWSMZTSSEJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 3-cyano-, methyl ester
  • Benzoic acid, m-cyano-, methyl ester
  • Methyl 3-cyanobenzoate
  • 3-Cyanobenzoic acid methyl ester
  • 3-(Methoxycarbonyl)benzonitrile

Work with Methyl m-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 isophthalate1459-93-466 % similar Methyl 3-hydroxybenzoate19438-10-959 % similar 3-Acetylbenzonitrile6136-68-159 % similar Methyl benzoate93-58-358 % similar m-Chlorobenzoic acid methyl ester2905-65-957 % similar Methyl m-fluorobenzoate455-68-557 % similar Methyl 3-bromobenzoate618-89-357 % similar Methyl m-toluate99-36-557 % 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 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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