(2-bromo-6-fluoro-4-methoxyphenyl)boronic acid

• ChemBase ID: 32639
• Molecular Formular: C7H7BBrFO3
• Molecular Mass: 248.8420832
• Monoisotopic Mass: 247.9655647
• SMILES: c1(c(cc(cc1F)OC)Br)B(O)O
• Canonical SMILES: COc1cc(F)c(c(c1)Br)B(O)O
• InChI: InChI=1S/C7H7BBrFO3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3
• InChIKey: NORQOWBPWLGVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-6-fluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-6-fluoro-4-methoxyphenylboronic acid
• Synonyms: 2-Bromo-4-methoxy-6-fluorophenylboronic acid

Database IDs

• MDL Number: MFCD12026714
• PubChem SID: 160995946
• PubChem CID: 46736805

CALCULATED PROPERTIES

• Acid pKa: 8.053493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.317194
• LogD (pH = 7.4): 2.2316868
• Log P: 2.3184
• Molar Refractivity: 44.9059 cm^3
• Polarizability: 18.812881 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false