[2-(benzyloxy)-4-bromo-6-fluorophenyl]boronic acid

• ChemBase ID: 32732
• Molecular Formular: C13H11BBrFO3
• Molecular Mass: 324.9380432
• Monoisotopic Mass: 323.99686483
• SMILES: c1(c(cc(cc1OCc1ccccc1)Br)F)B(O)O
• Canonical SMILES: Brc1cc(OCc2ccccc2)c(c(c1)F)B(O)O
• InChI: InChI=1S/C13H11BBrFO3/c15-10-6-11(16)13(14(17)18)12(7-10)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: GRLVPXMDOXTRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-4-bromo-6-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-4-bromo-6-fluorophenylboronic acid
• Synonyms: 2-Fluoro-4-bromo-6-benzyloxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026729
• PubChem SID: 160996039
• PubChem CID: 44558112

CALCULATED PROPERTIES

• Acid pKa: 7.8590097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0931144
• LogD (pH = 7.4): 3.9659326
• Log P: 4.095
• Molar Refractivity: 69.5185 cm^3
• Polarizability: 28.167114 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