chempirical

Ethyl cyanoacetate

C5H7NO2CAS 105-56-6113.12 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C5H7NO2
Molar mass
113.12 g/mol
Exact mass
113.0477 Da
Density
1.056 g/mL (at 25 °C)
Melting point
−22 °C
Boiling point
206 °C
Flash point
110 °C
Water solubility
miscible
logP
0.46Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 273 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
105-56-6
SMILES
CCOC(=O)CC#N
InChIKey
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3

Weigh it out

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

Names and synonyms

13 names · show all
  • Acetic acid, 2-cyano-, ethyl ester
  • Acetic acid, cyano-, ethyl ester
  • Cyanoacetic acid ethyl ester
  • Cyanoacetic ester
  • Ethyl cyanoethanoate
  • Malonic acid ethyl ester nitrile
  • Ethyl cyanacetate
  • Ethyl 2-cyanoacetate
  • Ethyl α-cyanoacetate
  • NSC 8844
  • (Ethoxycarbonyl)acetonitrile
  • 3-Ethoxy-3-oxopropanenitrile
  • 2-Cyanoacetic acid ethyl ester

Reactions

Work with Ethyl cyanoacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Ethoxyethyl 2-cyanoacetate32804-77-672 % similar Propyl cyanoacetate14447-15-566 % similar Butyl cyanoacetate5459-58-561 % similar 2-Methoxyethyl cyanoacetate10258-54-560 % similar 2-Methylpropyl 2-cyanoacetate13361-31-458 % similar Methyl cyanoacetate105-34-057 % similar Ethyl (R)-4-cyano-3-hydroxybutyrate141942-85-056 % similar Diethyl malonate105-53-354 % similar

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

Same formula

N-Methylsuccinimide1121-07-9 Glutarimide1121-89-7 Ethyl isocyanoacetate2999-46-4 3,4-Dehydro-L-proline4043-88-3 Dl-propargylglycine64165-64-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia