(4-hydroxy-3-methylphenyl)boronic acid

• ChemBase ID: 291719
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: Cc1cc(B(O)O)ccc1O
• Canonical SMILES: OB(c1ccc(c(c1)C)O)O
• InChI: InChI=1S/C7H9BO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9-11H,1H3
• InChIKey: GZHWHLOMMPXHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxy-3-methylphenyl)boronic acid
• IUPAC Traditional name: 4-hydroxy-3-methylphenylboronic acid
• Synonyms: (4-Hydroxy-3-methylphenyl)boronic acid

Database IDs

• CAS Number: 762263-66-1
• MDL Number: MFCD09954104
• PubChem SID: 180677250
• PubChem CID: 45082971

CALCULATED PROPERTIES

• Acid pKa: 8.656268
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8222983
• LogD (pH = 7.4): 1.7991107
• Log P: 1.8226
• Molar Refractivity: 37.6256 cm^3
• Polarizability: 15.905839 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%