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

• ChemBase ID: 797468
• Molecular Formular: C13H13BO2
• Molecular Mass: 212.05212
• Monoisotopic Mass: 212.10086006
• SMILES: B(O)(O)c1ccc(cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H13BO2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9,15-16H,1H3
• InChIKey: UVCRLTMCDUXFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylphenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-methylphenyl)phenylboronic acid
• Synonyms: 4'-Methyl-4-biphenylboronic acid

Database IDs

• CAS Number: 393870-04-7

CALCULATED PROPERTIES

• Acid pKa: 8.764629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.791165
• LogD (pH = 7.4): 3.7731352
• Log P: 3.7914
• Molar Refractivity: 60.7809 cm^3
• Polarizability: 26.3404 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%