1-(2-bromoprop-2-en-1-yl)-4-chlorobenzene

• ChemBase ID: 73791
• Molecular Formular: C9H8BrCl
• Molecular Mass: 231.51682
• Monoisotopic Mass: 229.94978994
• SMILES: BrC(=C)Cc1ccc(cc1)Cl
• Canonical SMILES: BrC(=C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8BrCl/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5H,1,6H2
• InChIKey: ILCUGTIAEMQJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoprop-2-en-1-yl)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-bromoprop-2-en-1-yl)-4-chlorobenzene
• Synonyms: 1-(2-Bromoprop-2-en-1-yl)-4-chlorobenzene; 2-Bromo-3-(4-chlorophenyl)prop-1-ene; 4-(2-Bromoallyl)chlorobenzene

Database IDs

• CAS Number: 93507-53-0
• MDL Number: MFCD00671891
• PubChem SID: 162038710
• PubChem CID: 10036892

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9214249
• LogD (pH = 7.4): 3.9214249
• Log P: 3.9214249
• Molar Refractivity: 52.8383 cm^3
• Polarizability: 20.163265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive