4-bromo-1-chloro-2-(chloromethyl)benzene

• ChemBase ID: 283192
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: c1(c(ccc(c1)Br)Cl)CCl
• Canonical SMILES: ClCc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H5BrCl2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4H2
• InChIKey: XEFCTCLLJDRHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-(chloromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-(chloromethyl)benzene
• Synonyms: 4-bromo-1-chloro-2-(chloromethyl)benzene

Database IDs

• CAS Number: 928758-19-4
• MDL Number: MFCD12024979
• PubChem SID: 180668723
• PubChem CID: 43379070

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9332852
• LogD (pH = 7.4): 3.9332852
• Log P: 3.9332852
• Molar Refractivity: 48.3525 cm^3
• Polarizability: 18.803576 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 4.28

Product Information

• Purity: 95%; 95+%