(3-bromo-2-chlorophenyl)boronic acid

• ChemBase ID: 797353
• Molecular Formular: C6H5BBrClO2
• Molecular Mass: 235.2707
• Monoisotopic Mass: 233.92544948
• SMILES: B(O)(O)c1c(c(ccc1)Br)Cl
• Canonical SMILES: OB(c1cccc(c1Cl)Br)O
• InChI: InChI=1S/C6H5BBrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
• InChIKey: YCMXATUQDUMDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-chlorophenylboronic acid
• Synonyms: 3-Bromo-2-chlorophenylboronic acid

Database IDs

• CAS Number: 352535-98-9

CALCULATED PROPERTIES

• Acid pKa: 8.341111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9489777
• LogD (pH = 7.4): 2.9027479
• Log P: 2.9496
• Molar Refractivity: 43.0311 cm^3
• Polarizability: 18.386314 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%