Ethyl α-cyano-α-ethylbenzeneacetate

C13H15NO2CAS 718-71-8217.27 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C13H15NO2
Molar mass
217.27 g/mol
Exact mass
217.1103 Da
Density
1.036–1.04 g/mL (at 20 °C)
Boiling point
100–140 °C (at 0.2 Torr)
logP
2.42Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number
718-71-8
SMILES
CCOC(=O)C(C#N)(CC)c1ccccc1
InChIKey
VCJAUIYSQAXNGB-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

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Names and synonyms

5 names
  • Benzeneacetic acid, α-cyano-α-ethyl-, ethyl ester
  • Butyric acid, 2-cyano-2-phenyl-, ethyl ester
  • Ethyl cyanoethylphenylacetate
  • NSC 69121
  • Ethyl alpha-cyano-alpha-ethylbenzeneacetate

Work with Ethyl α-cyano-α-ethylbenzeneacetate

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

1,3-Diethyl 2-ethyl-2-phenylpropanedioate76-67-564 % similar Ethyl 2-phenylisobutyrate2901-13-557 % similar (Alpha,alpha-difluoro)phenylacetic acid ethyl ester2248-46-656 % similar Ethyl benzilate52182-15-756 % similar Ethyl α,α-dichlorobenzeneacetate5317-66-856 % similar Diphenoxylate915-30-054 % similar Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate123730-67-651 % similar Ethyl 1-cyanocyclopropanecarboxylate1558-81-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-(4-cyanophenyl)butanoate131379-33-4 N-Benzoyl-4-perhydroazepinone15923-40-7 7-Ethylamino-4,6-dimethylcoumarin26078-25-1 (-)-Securinine5610-40-2 8-Hydroxyjulolidine-9-carboxaldehyde63149-33-7 Benzyl 5,6-dihydropyridine-1(2H)-carboxylate66207-23-6 4-(4-Oxocyclohexyl)benzamide73204-06-5 1-Boc-indole75400-67-8

Elsewhere

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