(2-hydroxy-3-methylphenyl)boronic acid

• ChemBase ID: 806158
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: B(O)(O)c1c(c(ccc1)C)O
• Canonical SMILES: OB(c1cccc(c1O)C)O
• InChI: InChI=1S/C7H9BO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9-11H,1H3
• InChIKey: UQMOSSMYPIJNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-hydroxy-3-methylphenylboronic acid
• Synonyms: 2-HYDROXY-3-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 259209-22-8

CALCULATED PROPERTIES

• Acid pKa: 8.457511
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8221239
• LogD (pH = 7.4): 1.7863173
• Log P: 1.8226
• Molar Refractivity: 37.6256 cm^3
• Polarizability: 15.90801 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%