2-chlorobuta-1,3-diene

• ChemBase ID: 126542
• Molecular Formular: C4H5Cl
• Molecular Mass: 88.5355
• Monoisotopic Mass: 88.00797784
• SMILES: ClC(=C)C=C
• Canonical SMILES: C=CC(=C)Cl
• InChI: InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
• InChIKey: YACLQRRMGMJLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobuta-1,3-diene
• IUPAC Traditional name: chloroprene
• Synonyms: Chloroprene; 2-chloro-1,3-butadiene; Chloroprene

Database IDs

• CAS Number: 126-99-8
• PubChem SID: 162220874
• PubChem CID: 31369
• CHEBI ID: 39481
• CHEMBL: 555660
• Chemspider ID: 29102
• KEGG ID: C19208
• Wikipedia Title: Chloroprene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8707877
• LogD (pH = 7.4): 1.8707877
• Log P: 1.8707877
• Molar Refractivity: 25.0106 cm^3
• Polarizability: 9.438375 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.026 g/100 mL, liquid. in water
• Apperance: Colorless liquid.
• Melting Point: -130°C
• Boiling Point: 59.4°C
• Flash Point: -15.6°C
• Density: 0.9598 g/cm^3, liquid.

Safety Information

• RTECS: EL9625000
• Risk Statements: R45, R11, R20/22,; R36/37/38, R48/20
• Safety Statements: S53, S45
• Main Hazard: Highly flammable, toxic.
• NFPA704:
  

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