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

• ChemBase ID: 32777
• Molecular Formular: C7H7BBrFO3
• Molecular Mass: 248.8420832
• Monoisotopic Mass: 247.9655647
• SMILES: c1(c(c(ccc1F)Br)OC)B(O)O
• Canonical SMILES: COc1c(Br)ccc(c1B(O)O)F
• InChI: InChI=1S/C7H7BBrFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,11-12H,1H3
• InChIKey: YJEJISGIPNUDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-6-fluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-6-fluoro-2-methoxyphenylboronic acid
• Synonyms: 3-Bromo-6-fluoro-2-methoxybenzeneboronic acid 96%; 3-Bromo-6-fluoro-2-methoxyphenylboronic acid

Database IDs

• CAS Number: 957120-30-8
• MDL Number: MFCD09475911
• PubChem SID: 160996084
• PubChem CID: 44558172

CALCULATED PROPERTIES

• Acid pKa: 7.8203354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.316339
• LogD (pH = 7.4): 2.1790318
• Log P: 2.3184
• Molar Refractivity: 44.9059 cm^3
• Polarizability: 18.821247 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%