(3-hydroxy-4-methylphenyl)boronic acid

• ChemBase ID: 78077
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: B(c1cc(c(cc1)C)O)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)O)C)O
• InChI: InChI=1S/C7H9BO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9-11H,1H3
• InChIKey: BVFGFBGCIAWVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-hydroxy-4-methylphenylboronic acid
• Synonyms: 3-HYDROXY-4-METHYLPHENYLBORONIC ACID; 5-Borono-2-methylphenol; 3-Hydroxy-4-methylbenzeneboronic acid

Database IDs

• CAS Number: 216019-35-1
• PubChem SID: 162042903
• PubChem CID: 4187664

CALCULATED PROPERTIES

• Acid pKa: 8.660795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8223016
• LogD (pH = 7.4): 1.7994627
• Log P: 1.8226
• Molar Refractivity: 37.6256 cm^3
• Polarizability: 15.906395 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%