Acetonitrile (C2H3N)

Acetonitrile (C2H3N; CAS 75-05-8) is a practical retrosynthesis target. Acetonitrile presents a C2 framework, basic nitrogen. Open AI route search in one click below.

Target: Acetonitrile
CAS: 75-05-8
Formula: C2H3N
Approx. MW: 41.05
SMILES: CC#N
PubChem CID: 6342
Approx. carbons: C2

Acetonitrile structure

Properties

IUPAC name: acetonitrile
Common names: ACETONITRILE; 75-05-8; Methyl cyanide; Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Acetonitril; Cyanure de methyl
Molecular weight: 41.05
Exact mass: 41.03
InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
Melting point: -49 °F (NTP, 1992)
Boiling point: 178.9 °F at 760 mmHg (NTP, 1992)
Density: 0.787 at 68 °F (USCG, 1999) - Less dense than water; will float

View on PubChem

Acetonitrile 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Acetonitrile?

Acetonitrile has molecular formula C2H3N. Molecular weight about 41.05 g·mol⁻¹.

What is the CAS number of Acetonitrile?

The CAS Registry Number for Acetonitrile is 75-05-8.

Run AI retrosynthesis for Acetonitrile Target catalog AI tools overview

Open the planner with Acetonitrile preloaded, then keep routes that match CAS 75-05-8.

Related targets

Similar compounds

(2-Aminoethyl)phosphonic acid 1-Aminoethylphosphonic acid 2-Aminoethyl hydrogen sulfate 2-ammonioethanesulfonate 2-Bromoacetamide 2-Iodoacetamide

Browse the full target catalog

References & tools

ChemicalTool Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.