[2-(benzyloxy)-3-methylphenyl]boronic acid

• ChemBase ID: 810365
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(O)(O)c1c(c(ccc1)C)OCc1ccccc1
• Canonical SMILES: OB(c1cccc(c1OCc1ccccc1)C)O
• InChI: InChI=1S/C14H15BO3/c1-11-6-5-9-13(15(16)17)14(11)18-10-12-7-3-2-4-8-12/h2-9,16-17H,10H2,1H3
• InChIKey: UULANZGAYLJKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-3-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-3-methylphenylboronic acid
• Synonyms: 2-(BENZYLOXY)-3-METHYLPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.437453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6304014
• LogD (pH = 7.4): 3.5929773
• Log P: 3.6309
• Molar Refractivity: 66.7205 cm^3
• Polarizability: 27.414572 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%