[2-(2-chlorophenoxymethyl)phenyl]boronic acid

• ChemBase ID: 291498
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: Clc1ccccc1OCc1ccccc1B(O)O
• Canonical SMILES: Clc1ccccc1OCc1ccccc1B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-7-3-4-8-13(12)18-9-10-5-1-2-6-11(10)14(16)17/h1-8,16-17H,9H2
• InChIKey: ONODGDHQBJDGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(2-chlorophenoxymethyl)phenylboronic acid
• Synonyms: (2-((2-Chlorophenoxy)methyl)phenyl)boronic acid

Database IDs

• CAS Number: 1256358-68-5
• MDL Number: MFCD16198498
• PubChem SID: 180677029
• PubChem CID: 53211404

CALCULATED PROPERTIES

• Acid pKa: 8.624527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.681376
• LogD (pH = 7.4): 3.6566784
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.524202 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%