(3-bromo-4-fluorophenyl)boronic acid

• ChemBase ID: 290679
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: Fc1ccc(B(O)O)cc1Br
• Canonical SMILES: OB(c1ccc(c(c1)Br)F)O
• InChI: InChI=1S/C6H5BBrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
• InChIKey: BSJYNLUOXHQGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-4-fluorophenylboronic acid
• Synonyms: (3-Bromo-4-fluorophenyl)boronic acid

Database IDs

• CAS Number: 1092533-91-9
• PubChem SID: 180676210
• PubChem CID: 53216284

CALCULATED PROPERTIES

• Acid pKa: 8.714126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5708363
• LogD (pH = 7.4): 2.550635
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.253227 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%