(2-bromo-6-chlorophenyl)boronic acid

• ChemBase ID: 32648
• Molecular Formular: C6H5BBrClO2
• Molecular Mass: 235.2707
• Monoisotopic Mass: 233.92544948
• SMILES: c1(c(cccc1Cl)Br)B(O)O
• Canonical SMILES: OB(c1c(Cl)cccc1Br)O
• InChI: InChI=1S/C6H5BBrClO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: FXNDJNORPGEJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-6-chlorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-6-chlorophenylboronic acid
• Synonyms: 2-Bromo-6-chlorophenylboronic acid

Database IDs

• MDL Number: MFCD08701777
• PubChem SID: 160995955
• PubChem CID: 23005437

CALCULATED PROPERTIES

• Acid pKa: 8.136533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9486036
• LogD (pH = 7.4): 2.8767986
• Log P: 2.9496
• Molar Refractivity: 43.0311 cm^3
• Polarizability: 18.373175 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false