1-chloroprop-1-ene

• ChemBase ID: 88430
• Molecular Formular: C3H5Cl
• Molecular Mass: 76.5248
• Monoisotopic Mass: 76.00797784
• SMILES: Cl/C=C/C
• Canonical SMILES: C/C=C/Cl
• InChI: InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3
• InChIKey: OWXJKYNZGFSVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroprop-1-ene
• IUPAC Traditional name: 1-chloropropene
• Synonyms: 1-CHLORO PROPENE-1; (1Z)-1-Chloropropene; trans-1-Chloropropene; (1E)-1-Chloroprop-1-ene; 1-Chloroprop-1-ene 97%

Database IDs

• CAS Number: 590-21-6; 16136-85-9; 16136-84-8
• MDL Number: MFCD00062943; MFCD00039358
• PubChem SID: 162075388
• PubChem CID: 5284364

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8106414
• LogD (pH = 7.4): 1.8106414
• Log P: 1.8106414
• Molar Refractivity: 20.4509 cm^3
• Polarizability: 7.8407006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38°C; 38-39°C
• Flash Point: -4°C
• Density: 0.92; 0.94

Safety Information

• Storage Warning: Flammable/Toxic; Highly Flammable/Harmful/Irritant/Keep Cold

DETAILS

Apollo Scientific Ltd - OR40493

Mixture of E/Z isomers