Acrylonitrile

C₃H₃NCAS 107-13-153.06 g/mol

Open in Covalent MOL file

Alkene Nitrile

Properties

Molecular formula: C₃H₃N
Molar mass: 53.06 g/mol
Exact mass: 53.0265 Da
Density: 0.8004 g/mL (at 25 °C)
Melting point: −82 °C
Boiling point: 77.3 °C
Critical temperature: 261.9 °C (535.0 K)ChemSep
Critical pressure: 44.8 barChemSep
Acentric factor: 0.350ChemSep
Enthalpy of formation (gas): 183.70 kJ/molChemSep
Flash point: -5 °C (closed cup)
Water solubility: 70 g/L (20 °C)
logP: 0.70Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vaporFlammable liquids
H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H350 May cause cancerCarcinogenicity
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 608-003-00-4), via PubChem.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

107-13-1

SMILES

C=CC#N

InChIKey

NLHHRLWOUZZQLW-UHFFFAOYSA-N

InChI

InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.00 (dd, J = 16.8, 1.4 Hz, 1H), 5.80 (dd, J = 10.8, 1.4 Hz, 1H), 5.52 (dd, J = 16.8, 10.8 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.5, 117.2, 108.2.

[M + H]+

[M + H]+ Calcd for C3H4N 54.0338

[M + Na]+

[M + Na]+ Calcd for C3H3NNa 76.0158

[M − H]−

[M − H]− Calcd for C3H2N 52.0193

Elemental analysis

Anal. Calcd for C3H3N: C, 67.90; H, 5.70; N, 26.40.

Weigh it out

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

Names and synonyms

11 names

2-Propenenitrile
Acrylon
Carbacryl
Cyanoethylene
Fumigrain
Propenenitrile
VCN
Vinyl cyanide
Ventox
Cyanoethene
NSC 6362

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 107-13-1. Each row opens the sheet with its composition and PDF.

Acrylonitrile > 95 %Fisher Scientific · 2025-12-18

Open in the SDS library

Work with Acrylonitrile

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

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.

Polyacrylonitrile25014-41-9

Similar compounds

Acrylonitrile butadiene styrene9003-56-946 % similar (2E)-2-Butenedinitrile764-42-140 % similar 3-Amino-2-butenenitrile1118-61-236 % similar Vinylacetylene689-97-433 % similar 2-Butenenitrile4786-20-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia