[4-(benzyloxy)-3-chloro-5-methylphenyl]boronic acid

• ChemBase ID: 812744
• Molecular Formular: C14H14BClO3
• Molecular Mass: 276.52316
• Monoisotopic Mass: 276.07245239
• SMILES: B(O)(O)c1cc(c(c(c1)C)OCc1ccccc1)Cl
• Canonical SMILES: OB(c1cc(C)c(c(c1)Cl)OCc1ccccc1)O
• InChI: InChI=1S/C14H14BClO3/c1-10-7-12(15(17)18)8-13(16)14(10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
• InChIKey: BHFIUBWAADYYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-chloro-5-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-chloro-5-methylphenylboronic acid
• Synonyms: 4-BENZYLOXY-3-CHLORO-5-METHYLPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.803961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1486855
• LogD (pH = 7.4): 4.132187
• Log P: 4.1489
• Molar Refractivity: 71.5253 cm^3
• Polarizability: 29.29003 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%