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

• ChemBase ID: 32646
• Molecular Formular: C7H7BBrFO2
• Molecular Mass: 232.8426832
• Monoisotopic Mass: 231.97065008
• SMILES: c1(c(ccc(c1F)C)Br)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1F)C)O
• InChI: InChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: NJHQHIZZGJAIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-fluoro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-methylphenylboronic acid
• Synonyms: 6-Bromo-2-fluoro-3-methylbenzeneboronic acid 98%; 2-Bromo-5-methyl-6-fluorophenylboronic acid; 6-Bromo-2-fluoro-3-methylphenylboronic acid

Database IDs

• CAS Number: 957061-15-3
• MDL Number: MFCD09258741
• PubChem SID: 160995953
• PubChem CID: 44558204

CALCULATED PROPERTIES

• Acid pKa: 7.9568257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.036794
• LogD (pH = 7.4): 2.9323993
• Log P: 3.0383
• Molar Refractivity: 43.4839 cm^3
• Polarizability: 17.971395 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%