3-Chloropropionitrile (C3H4ClN)

3-Chloropropionitrile presents a C3 framework, basic nitrogen, halogen substitution (formula C3H4ClN, CAS 542-76-7). ChemicalTool Reaction can propose ranked disconnections for 3-Chloropropionitrile from the SMILES N#CCCCl.

Target: 3-Chloropropionitrile
CAS: 542-76-7
Formula: C3H4ClN
Approx. MW: 89.52
SMILES: N#CCCCl
PubChem CID: 10963
Approx. carbons: C3

3-Chloropropionitrile structure

Properties

IUPAC name: 3-chloropropanenitrile
Common names: 3-Chloropropionitrile; 3-Chloropropanenitrile; 542-76-7; 3-Chloropropiononitrile; Propanenitrile, 3-chloro-; 1-Chloro-2-cyanoethane; 3-CHLOROPROPANONITRILE; Propionitrile, 3-chloro-; beta-Chloropropionitrile; 3-Chlorpropannitril
Molecular weight: 89.52
Exact mass: 89.00
InChIKey: GNHMRTZZNHZDDM-UHFFFAOYSA-N
Melting point: -60 °F (EPA, 1998)
Boiling point: 347 to 349 °F at 760 mmHg (EPA, 1998)
Density: 1.1573 at 68 °F (EPA, 1998) - Denser than water; will sink

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3-Chloropropionitrile 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of 3-Chloropropionitrile?

3-Chloropropionitrile has molecular formula C3H4ClN. Molecular weight about 89.52 g·mol⁻¹.

What is the CAS number of 3-Chloropropionitrile?

The CAS Registry Number for 3-Chloropropionitrile is 542-76-7.

Run AI retrosynthesis for 3-Chloropropionitrile Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C3H4ClN.

Related targets

Similar compounds

2-Chloroacrylonitrile 2-Chloropropionamide 2-Cyanoethyltrichlorosilane 3-Chloropropionamide Caswell No. 287B (2-Chloroethyl)dimethylamine

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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.