(2-bromo-3-fluoro-6-methylphenyl)boronic acid

• ChemBase ID: 32631
• Molecular Formular: C7H7BBrFO2
• Molecular Mass: 232.8426832
• Monoisotopic Mass: 231.97065008
• SMILES: c1(c(c(ccc1C)F)Br)B(O)O
• Canonical SMILES: OB(c1c(C)ccc(c1Br)F)O
• InChI: InChI=1S/C7H7BBrFO2/c1-4-2-3-5(10)7(9)6(4)8(11)12/h2-3,11-12H,1H3
• InChIKey: QPOFDXHLEXUJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-fluoro-6-methylphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3-fluoro-6-methylphenylboronic acid
• Synonyms: 2-Bromo-3-fluoro-6-methylphenylboronic acid

Database IDs

• MDL Number: MFCD12026712
• PubChem SID: 160995938
• PubChem CID: 44558132

CALCULATED PROPERTIES

• Acid pKa: 8.367536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0377145
• LogD (pH = 7.4): 2.9940784
• Log P: 3.0383
• Molar Refractivity: 43.4839 cm^3
• Polarizability: 17.975252 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