(4-hydroxy-3-methoxyphenyl)boronic acid

• ChemBase ID: 291625
• Molecular Formular: C7H9BO4
• Molecular Mass: 167.95496
• Monoisotopic Mass: 168.05938917
• SMILES: COc1cc(B(O)O)ccc1O
• Canonical SMILES: COc1cc(ccc1O)B(O)O
• InChI: InChI=1S/C7H9BO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9-11H,1H3
• InChIKey: UZFBWSFTHSYXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxy-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-hydroxy-3-methoxyphenylboronic acid
• Synonyms: (4-Hydroxy-3-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 182344-21-4
• MDL Number: MFCD18397223
• PubChem SID: 180677156
• PubChem CID: 11557349

CALCULATED PROPERTIES

• Acid pKa: 8.633509
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1023822
• LogD (pH = 7.4): 1.0780038
• Log P: 1.1027
• Molar Refractivity: 39.0476 cm^3
• Polarizability: 16.68608 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%