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

• ChemBase ID: 290691
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: Clc1c(OCc2ccccc2)c(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1OCc1ccccc1)Cl)O
• InChI: InChI=1S/C13H12BClO3/c15-12-8-4-7-11(14(16)17)13(12)18-9-10-5-2-1-3-6-10/h1-8,16-17H,9H2
• InChIKey: WRDFNKULHBAPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-3-chlorophenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-3-chlorophenylboronic acid
• Synonyms: (2-(Benzyloxy)-3-chlorophenyl)boronic acid

Database IDs

• CAS Number: 1217500-57-6
• PubChem SID: 180676222
• PubChem CID: 53216289

CALCULATED PROPERTIES

• Acid pKa: 8.327196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6810575
• LogD (pH = 7.4): 3.6334038
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.527782 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%