(2-bromo-6-chloro-3-methylphenyl)boronic acid

• ChemBase ID: 32635
• Molecular Formular: C7H7BBrClO2
• Molecular Mass: 249.29728
• Monoisotopic Mass: 247.94109954
• SMILES: c1(c(c(ccc1Cl)C)Br)B(O)O
• Canonical SMILES: OB(c1c(Cl)ccc(c1Br)C)O
• InChI: InChI=1S/C7H7BBrClO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3,11-12H,1H3
• InChIKey: FNGFBBSYYMTENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-6-chloro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-6-chloro-3-methylphenylboronic acid
• Synonyms: 2-Bromo-3-methyl-6-chlorophenylboronic acid

Database IDs

• MDL Number: MFCD11111904
• PubChem SID: 160995942
• PubChem CID: 44558138

CALCULATED PROPERTIES

• Acid pKa: 8.153552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.415842
• LogD (pH = 7.4): 3.3465834
• Log P: 3.4168
• Molar Refractivity: 48.0723 cm^3
• Polarizability: 20.103165 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