(3-hydroxy-4-methoxyphenyl)boronic acid

• ChemBase ID: 291624
• Molecular Formular: C7H9BO4
• Molecular Mass: 167.95496
• Monoisotopic Mass: 168.05938917
• SMILES: COc1ccc(B(O)O)cc1O
• Canonical SMILES: COc1ccc(cc1O)B(O)O
• InChI: InChI=1S/C7H9BO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9-11H,1H3
• InChIKey: YOPHDOOHKDJUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 622864-48-6
• MDL Number: MFCD12025997
• PubChem SID: 180677155
• PubChem CID: 21980666

CALCULATED PROPERTIES

• Acid pKa: 8.686663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1024189
• LogD (pH = 7.4): 1.0808005
• Log P: 1.1027
• Molar Refractivity: 39.0476 cm^3
• Polarizability: 16.686089 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%