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

• ChemBase ID: 806171
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(O)(O)c1cc(c(cc1)Cl)OCc1ccccc1
• Canonical SMILES: OB(c1ccc(c(c1)OCc1ccccc1)Cl)O
• InChI: InChI=1S/C13H12BClO3/c15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: ZTFFXVLPGHNNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-4-chlorophenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-4-chlorophenylboronic acid
• Synonyms: 3-BENZYLOXY-4-CHLOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1007170-24-2

CALCULATED PROPERTIES

• Acid pKa: 8.650205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6813946
• LogD (pH = 7.4): 3.6580765
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.531424 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%