[4-(benzyloxy)-2-chlorophenyl]boronic acid

• ChemBase ID: 810366
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(O)(O)c1c(cc(cc1)OCc1ccccc1)Cl
• Canonical SMILES: OB(c1ccc(cc1Cl)OCc1ccccc1)O
• InChI: InChI=1S/C13H12BClO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: DSJZHUNYMXRAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-2-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-2-chlorophenylboronic acid
• Synonyms: 4-(BENZYLOXY)-2-CHLOROPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.52868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6812959
• LogD (pH = 7.4): 3.6507134
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.518723 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%