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

• ChemBase ID: 91491
• Molecular Formular: C13H13BO3
• Molecular Mass: 228.05152
• Monoisotopic Mass: 228.09577468
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H13BO3/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9,15-16H,1H3
• InChIKey: VIHQQLWZRRVBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)phenylboronic acid
• Synonyms: 4'-Methoxybiphenyl-4-boronic acid; 4-(4-Methoxyphenyl)benzeneboronic acid; 4'-METHOXY-4-BIPHENYLBORONIC ACID; (4'-Methoxy-[1,1'-biphenyl]-4-yl)boronic acid

Database IDs

• CAS Number: 156642-03-4
• MDL Number: MFCD04039030
• PubChem SID: 162078190
• PubChem CID: 4197354

CALCULATED PROPERTIES

• Acid pKa: 8.767875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.071267
• LogD (pH = 7.4): 3.0533683
• Log P: 3.0715
• Molar Refractivity: 62.2029 cm^3
• Polarizability: 27.03806 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%; 98%