(5-hydroxy-2-methoxyphenyl)boronic acid

• ChemBase ID: 810678
• Molecular Formular: C7H9BO4
• Molecular Mass: 167.95496
• Monoisotopic Mass: 168.05938917
• SMILES: B(O)(O)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1B(O)O)O
• InChI: InChI=1S/C7H9BO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9-11H,1H3
• InChIKey: RVGRDJBWONYWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-hydroxy-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-hydroxy-2-methoxyphenylboronic acid
• Synonyms: 5-HYDROXY-2-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-43-2

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 1.1019822
• LogD (pH = 7.4): 1.0489684
• Log P: 1.1027
• Molar Refractivity: 39.0476 cm^3
• Polarizability: 16.68599 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.279205
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 98%