4-bromo-2-chloro-1-ethenylbenzene

• ChemBase ID: 162790
• Molecular Formular: C8H6BrCl
• Molecular Mass: 217.49024
• Monoisotopic Mass: 215.93413987
• SMILES: c1c(ccc(c1Cl)C=C)Br
• Canonical SMILES: C=Cc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrCl/c1-2-6-3-4-7(9)5-8(6)10/h2-5H,1H2
• InChIKey: XTTULBAZGVTKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-ethenylbenzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-ethenylbenzene
• Synonyms: 4-Bromo-2-chloro-1-ethenyl-benzene

Database IDs

• CAS Number: 943742-24-3
• PubChem SID: 162256925
• PubChem CID: 57842713

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.082745
• LogD (pH = 7.4): 4.082745
• Log P: 4.082745
• Molar Refractivity: 48.1719 cm^3
• Polarizability: 18.497953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - B682230

Used in the preparation of 2-Pyridone derivatives.