1-bromo-3-chloro-5-(chloromethyl)benzene

• ChemBase ID: 813786
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: c1(cc(cc(c1)CCl)Cl)Br
• Canonical SMILES: ClCc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C7H5BrCl2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,4H2
• InChIKey: CWIFIXIYJJOHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-(chloromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-(chloromethyl)benzene
• Synonyms: 1-bromo-3-chloro-5-(chloromethyl)benzene

Database IDs

• CAS Number: 1060812-67-0

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: 18.801804 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%