2,3-dichloropropanenitrile

• ChemBase ID: 264269
• Molecular Formular: C3H3Cl2N
• Molecular Mass: 123.96862
• Monoisotopic Mass: 122.96425446
• SMILES: N#CC(Cl)CCl
• Canonical SMILES: ClC(C#N)CCl
• InChI: InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2
• InChIKey: RJJDLPQZNANQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropropanenitrile
• IUPAC Traditional name: propanenitrile, 2,3-dichloro-
• Synonyms: 2,3-dichloropropanenitrile; 2,3-Dichloropropionitrile; 2,3-二氯丙腈

Database IDs

• CAS Number: 2601-89-0
• EC Number: 220-007-4
• MDL Number: MFCD00013809
• PubChem SID: 164320179
• PubChem CID: 92935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.248393
• LogD (pH = 7.4): 1.248393
• Log P: 1.248393
• Molar Refractivity: 25.4648 cm^3
• Polarizability: 9.918337 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C/13mm
• Density: 1.35
• Hydrophobicity(logP): 1.091

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28
• Safety Statements: 20-28-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 94%; 95%; 95+%; 97%