Ethyl 2,3-dicyanopropionate

C₇H₈N₂O₂CAS 40497-11-8152.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₈N₂O₂
Molar mass: 152.15 g/mol
Exact mass: 152.0586 Da
Boiling point: 120–135 °C
logP: 0.60Crippen estimate
Polar surface area: 73.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H310 Fatal in contact with skin33.3% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

40497-11-8

SMILES

CCOC(=O)C(C#N)CC#N

InChIKey

NPZOLWMDTPEVEI-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3

Weigh it out

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

Names and synonyms

5 names

Propanoic acid, 2,3-dicyano-, ethyl ester
Propionic acid, 2,3-dicyano-, ethyl ester
Ethyl 2,3-dicyanopropanoate
2,3-Dicyanopropionic acid ethyl ester
2,3-Dicyanopropanoic acid ethyl ester

Work with Ethyl 2,3-dicyanopropionate

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

Ethyl 2,2-diethoxyethylcyanoacetate52133-67-264 % similar Ethyl 2-cyanopropanoate1572-99-259 % similar 3-Cyano-1,1-propanedicarboxylic acid diethyl ester17216-62-556 % similar Ethyl α-cyanophenylacetate4553-07-550 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-348 % similar Ethyl 2-(acetylamino)-2-cyanoacetate4977-62-248 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-447 % similar Ethyl cyanoacetate105-56-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Methyl-4-nitroaniline100-15-2 4-Methyl-3-nitroaniline119-32-4 Methyl 2-aminopyridine-3-carboxylate14667-47-1 2,6-Dimethyl-3-nitropyridine15513-52-7 4,6-Dimethylpyrimidine-5-carboxylic acid157335-93-8 Methyl 4-aminopyridine-3-carboxylate16135-36-7 6-Amino-4-methyl-3-pyridinecarboxylic acid179555-11-4 1-Methyl-2-(2-nitroethenyl)-pyrrole3156-50-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook