{4-[(3-chlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 815325
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(O)(O)c1ccc(cc1)OCc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8,16-17H,9H2
• InChIKey: DFIQBPGCTYISHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 4-(3-chlorobenzyloxy)phenylboronic acid

Database IDs

• CAS Number: 871125-96-1

CALCULATED PROPERTIES

• Acid pKa: 8.87567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.681518
• LogD (pH = 7.4): 3.6674895
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.502863 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%