(2-bromo-3,6-difluorophenyl)boronic acid

• ChemBase ID: 32603
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: c1(c(ccc(c1Br)F)F)B(O)O
• Canonical SMILES: Fc1ccc(c(c1Br)B(O)O)F
• InChI: InChI=1S/C6H4BBrF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2,11-12H
• InChIKey: CVXDUHUMVYJZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3,6-difluorophenylboronic acid
• Synonyms: 2,5-Difluoro-6-bromophenylboronic acid

Database IDs

• MDL Number: MFCD12026702
• PubChem SID: 160995910
• PubChem CID: 44558198

CALCULATED PROPERTIES

• Acid pKa: 7.768794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.70828
• LogD (pH = 7.4): 2.5564592
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.176716 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