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

• ChemBase ID: 265992
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: c1(c(ccc(c1)Br)CCl)Cl
• Canonical SMILES: ClCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H5BrCl2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,4H2
• InChIKey: PZZKGAPMRIIJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185315-49-5
• MDL Number: MFCD12065644
• PubChem SID: 164321902
• PubChem CID: 22337865

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: 18.805359 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.28

Product Information

• Purity: 95%; 95+%