Ethyl α-cyanophenylacetate

C₁₁H₁₁NO₂CAS 4553-07-5189.21 g/mol

Open in Covalent MOL file

Ester Nitrile

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

11 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
Ethyl phenylcyanoacetate

Reactions

ETHYL PHENYLCYANOACETATE (Acetic acid, cyanophenyl-, ethyl ester)product

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 3-cyano-3-phenylpyruvate6362-63-668 % similar Diethyl phenylmalonate83-13-664 % similar Ethyl α-chlorobenzeneacetate4773-33-561 % similar (-)-Ethyl mandelate10606-72-159 % similar L-(+)-Mandelic acid ethyl ester13704-09-159 % similar Ethyl α-bromobenzeneacetate2882-19-159 % similar (±)-Ethyl mandelate4358-88-759 % similar (±)-Ethyl mandelate774-40-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethoxy-1H-indole-3-carbaldehyde169789-47-3 β-Indolylacetic acid methyl ester1912-33-0 2-Methyl-1H-indole-3-acetic acid1912-43-2 5-Methyl-3-indoleacetic acid1912-47-6 1-Methyl-3-indoleacetic acid1912-48-7 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 5-Methylindole-3-carboxylic acid methyl ester227960-12-5 Isopropylphthalimide304-17-6

Elsewhere

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