chempirical

Ethyl p-cyanobenzoate

C10H9NO2CAS 7153-22-2175.19 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
54 °C
Boiling point
139–140 °C (at 11 Torr)
logP
1.74Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
7153-22-2
SMILES
CCOC(=O)c1ccc(C#N)cc1
InChIKey
JLSSWDFCYXSLQX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • Benzoic acid, 4-cyano-, ethyl ester
  • Benzoic acid, p-cyano-, ethyl ester
  • Ethyl 4-cyanobenzoate
  • NSC 62689
  • 4-(Ethoxycarbonyl)benzonitrile
  • 4-Cyanobenzoic acid ethyl ester

Work with Ethyl p-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

Diethyl terephthalate636-09-970 % similar Ethyl benzoate93-89-064 % similar Methyl 4-cyanobenzoate1129-35-763 % similar Ethyl 4-methylbenzoate94-08-660 % similar Ethylparaben120-47-858 % similar Ethyl 4-ethoxybenzoate23676-09-758 % similar Ethyl 4-fluorobenzoate451-46-758 % similar Ethyl 4-iodobenzoate51934-41-958 % 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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