(4-bromo-3-chlorophenyl)boronic acid

• ChemBase ID: 290708
• Molecular Formular: C6H5BBrClO2
• Molecular Mass: 235.2707
• Monoisotopic Mass: 233.92544948
• SMILES: Clc1cc(B(O)O)ccc1Br
• Canonical SMILES: OB(c1ccc(c(c1)Cl)Br)O
• InChI: InChI=1S/C6H5BBrClO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
• InChIKey: JPQSXMYVYQZQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-chlorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-3-chlorophenylboronic acid
• Synonyms: (4-Bromo-3-chlorophenyl)boronic acid

Database IDs

• CAS Number: 1217501-28-4
• PubChem SID: 180676239
• PubChem CID: 46739822

CALCULATED PROPERTIES

• Acid pKa: 8.628015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9492784
• LogD (pH = 7.4): 2.924773
• Log P: 2.9496
• Molar Refractivity: 43.0311 cm^3
• Polarizability: 18.377928 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%