Cyanoacetic acid

C₃H₃NO₂CAS 372-09-885.06 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₃H₃NO₂
Molar mass: 85.06 g/mol
Exact mass: 85.0164 Da
Melting point: 66 °C
Boiling point: 108 °C (at 15 Torr)
pKa: 2.45 (25 °C)
logP: -0.02Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled21.2% of notifiers
H302 Harmful if swallowed98.4% of notifiers
H314 Causes severe skin burns and eye damage98.8% of notifiers
H318 Causes serious eye damage67.3% of notifiers
H332 Harmful if inhaled86.9% of notifiers
H412 Harmful to aquatic life with long lasting effects12.2% of notifiers

Aggregated from 245 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Identifiers

CAS number

372-09-8

SMILES

N#CCC(=O)O

InChIKey

MLIREBYILWEBDM-UHFFFAOYSA-N

InChI

InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

Weigh it out

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

Names and synonyms

7 names

Acetic acid, 2-cyano-
Acetic acid, cyano-
2-Cyanoacetic acid
Malonic mononitrile
Monocyanoacetic acid
Cyanoethanoic acid
NSC 5571

Work with Cyanoacetic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium cyanoacetate1071-36-9Salt

Similar compounds

4-Cyanobutanoic acid39201-33-754 % similar 2-[(Cyanomethyl)sulfanyl]acetic acid55817-29-352 % similar N-(2-Cyanoethyl)glycine3088-42-448 % similar Cyanoacetamide107-91-544 % similar Succinic acid110-15-643 % similar Malonic acid141-82-243 % similar 3-Cyclopropyl-3-oxopropanenitrile118431-88-241 % similar Pivaloylacetonitrile59997-51-241 % similar

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

Same formula

Methyl cyanoformate17640-15-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia