(2-bromo-4,6-difluorophenyl)boronic acid

• ChemBase ID: 32638
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: c1(c(cc(cc1F)F)Br)B(O)O
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)B(O)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-4-1-3(9)2-5(10)6(4)7(11)12/h1-2,11-12H
• InChIKey: POXLFROUJDNFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-4,6-difluorophenylboronic acid
• Synonyms: 2-Bromo-4,6-difluorophenylboronic acid

Database IDs

• MDL Number: MFCD09751350
• PubChem SID: 160995945
• PubChem CID: 46736804

CALCULATED PROPERTIES

• Acid pKa: 7.9681582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7091327
• LogD (pH = 7.4): 2.6071293
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.169535 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false