(4-bromo-2-fluoro-5-methylphenyl)boronic acid

• ChemBase ID: 290682
• Molecular Formular: C7H7BBrFO2
• Molecular Mass: 232.8426832
• Monoisotopic Mass: 231.97065008
• SMILES: Cc1c(Br)cc(F)c(B(O)O)c1
• Canonical SMILES: OB(c1cc(C)c(cc1F)Br)O
• InChI: InChI=1S/C7H7BBrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3,11-12H,1H3
• InChIKey: IZFBYUHHOMKXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluoro-5-methylphenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2-fluoro-5-methylphenylboronic acid
• Synonyms: (4-Bromo-2-fluoro-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 677777-57-0
• PubChem SID: 180676213
• PubChem CID: 54758859

CALCULATED PROPERTIES

• Acid pKa: 8.184312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0374074
• LogD (pH = 7.4): 2.972544
• Log P: 3.0383
• Molar Refractivity: 43.4839 cm^3
• Polarizability: 17.971027 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%