chempirical

Ethyl α-cyanophenylacetate

C11H11NO2CAS 4553-07-5189.21 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C11H11NO2
Molar mass
189.21 g/mol
Exact mass
189.0790 Da
Density
1.085 g/mL (at 17 °C)
Melting point
115–116 °C
Boiling point
163–165 °C (at 10 Torr)
logP
1.86Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
4553-07-5
SMILES
CCOC(=O)C(C#N)c1ccccc1
InChIKey
SXIRJEDGTAKGKU-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3

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Names and synonyms

10 names
  • Benzeneacetic acid, α-cyano-, ethyl ester
  • Acetic acid, cyanophenyl-, ethyl ester
  • Phenylcyanoacetic acid ethyl ester
  • Ethyl cyanophenylacetate
  • Ethyl 2-cyano-2-phenylacetate
  • Ethyl α-cyano-α-phenylacetate
  • Ethyl (±)-2-cyano-2-phenylacetate
  • NSC 362
  • Ethyl 2-phenyl-2-cyanoacetate
  • Ethyl α-cyanobenzeneacetate

Reactions

Work with Ethyl α-cyanophenylacetate

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

Ethyl α-chlorobenzeneacetate4773-33-561 % similar (-)-Ethyl mandelate10606-72-159 % similar Ethyl α-bromobenzeneacetate2882-19-159 % similar (±)-Ethyl mandelate4358-88-759 % similar (±)-Ethyl mandelate774-40-359 % similar Ethyl 3-phenylglycidate121-39-157 % similar Ethyl D-phenylglycinate hydrochloride17609-48-255 % similar Ethyl 2-cyanopropanoate1572-99-253 % similar

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

Same formula

β-Indolylacetic acid methyl ester1912-33-0 2-Methyl-1H-indole-3-acetic acid1912-43-2 5-Methyl-3-indoleacetic acid1912-47-6 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 N-Isopropylphthalimide304-17-6 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile35202-54-1 4-(2-Oxo-1-pyrrolidinyl)benzaldehyde36151-45-8 Ethyl 1H-indole-2-carboxylate3770-50-1

Elsewhere

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