[3-(benzyloxy)-6-bromo-2-chlorophenyl]boronic acid

• ChemBase ID: 32662
• Molecular Formular: C13H11BBrClO3
• Molecular Mass: 341.39264
• Monoisotopic Mass: 339.96731429
• SMILES: c1(c(c(ccc1Br)OCc1ccccc1)Cl)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1Cl)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BBrClO3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: VXBLINFXGJRKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-6-bromo-2-chlorophenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-6-bromo-2-chlorophenylboronic acid
• Synonyms: 2-Chloro-3-benzyloxy-6-bromophenylboronic acid

Database IDs

• MDL Number: MFCD11044928
• PubChem SID: 160995969
• PubChem CID: 44558157

CALCULATED PROPERTIES

• Acid pKa: 8.064865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4723253
• LogD (pH = 7.4): 4.388827
• Log P: 4.4735
• Molar Refractivity: 74.1069 cm^3
• Polarizability: 30.35446 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false