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

• ChemBase ID: 32725
• Molecular Formular: C7H7BBrFO3
• Molecular Mass: 248.8420832
• Monoisotopic Mass: 247.9655647
• SMILES: c1(c(c(ccc1Br)OC)F)B(O)O
• Canonical SMILES: COc1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C7H7BBrFO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: NUWSIUDCKHWOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-fluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-methoxyphenylboronic acid
• Synonyms: 2-Fluoro-3-methoxy-6-bromophenylboronic acid; 6-Bromo-2-fluoro-3-methoxybenzeneboronic acid 98%; 6-Bromo-2-fluoro-3-methoxyphenylboronic acid

Database IDs

• CAS Number: 871126-17-9
• MDL Number: MFCD09258756
• PubChem SID: 160996032
• PubChem CID: 44558203

CALCULATED PROPERTIES

• Acid pKa: 7.85356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3164907
• LogD (pH = 7.4): 2.1879394
• Log P: 2.3184
• Molar Refractivity: 44.9059 cm^3
• Polarizability: 18.813316 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%