chempirical

Methyl 4-cyanomethylbenzoate

C10H9NO2CAS 76469-88-0175.19 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
Melting point
60 °C
Boiling point
150–155 °C (at 0.5 Torr)
logP
1.54Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
76469-88-0
SMILES
COC(=O)c1ccc(CC#N)cc1
InChIKey
XRZGMNGGCZTNGE-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3

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

Names and synonyms

6 names
  • Benzoic acid, 4-(cyanomethyl)-, methyl ester
  • p-Toluic acid, α-cyano-, methyl ester
  • Methyl p-(cyanomethyl)benzoate
  • Methyl α-cyano-p-toluate
  • [p-(Methoxycarbonyl)phenyl]acetonitrile
  • 4-Cyanomethylbenzoic acid methyl ester

Work with Methyl 4-cyanomethylbenzoate

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 terephthalate120-61-660 % similar Methyl 4-cyanobenzoate1129-35-758 % similar Methyl 4-(bromomethyl)benzoate2417-72-358 % similar Methyl 4-(chloromethyl)benzoate34040-64-758 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-458 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-555 % similar Methyl benzoate93-58-355 % similar Methyl 4-biphenylcarboxylate720-75-253 % similar

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

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carboxaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9 4-Methyl-1H-indole-2-carboxylic acid18474-57-2

Elsewhere

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