[4-(4-chlorophenyl)phenyl]boronic acid

• ChemBase ID: 293601
• Molecular Formular: C12H10BClO2
• Molecular Mass: 232.4706
• Monoisotopic Mass: 232.04623764
• SMILES: OB(c1ccc(c2ccc(Cl)cc2)cc1)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C12H10BClO2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,15-16H
• InChIKey: FVKZNRXWZCBUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)phenylboronic acid
• Synonyms: 4'-Chloro-4-biphenylboronic acid; (4'-Chloro-[1,1'-biphenyl]-4-yl)boronic acid

Database IDs

• CAS Number: 364044-44-0
• PubChem SID: 180679132
• PubChem CID: 16244482

CALCULATED PROPERTIES

• Acid pKa: 8.758819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.841962
• LogD (pH = 7.4): 3.8236942
• Log P: 3.8422
• Molar Refractivity: 60.5445 cm^3
• Polarizability: 26.359245 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%