(5-bromo-2-fluoro-4-methylphenyl)boronic acid

• ChemBase ID: 32894
• Molecular Formular: C7H7BBrFO2
• Molecular Mass: 232.8426832
• Monoisotopic Mass: 231.97065008
• SMILES: c1(c(cc(c(c1)Br)C)F)B(O)O
• Canonical SMILES: OB(c1cc(Br)c(cc1F)C)O
• InChI: InChI=1S/C7H7BBrFO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,11-12H,1H3
• InChIKey: HTOASIJHHJJWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-fluoro-4-methylphenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-fluoro-4-methylphenylboronic acid
• Synonyms: 5-Bromo-2-fluoro-4-methylbenzeneboronic acid 98%; 5-Bromo-2-fluoro-4-methylphenylboronic acid

Database IDs

• CAS Number: 957061-14-2
• MDL Number: MFCD09258744
• PubChem SID: 160996201
• PubChem CID: 44558192

CALCULATED PROPERTIES

• Acid pKa: 8.227541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0374918
• LogD (pH = 7.4): 2.9783647
• Log P: 3.0383
• Molar Refractivity: 43.4839 cm^3
• Polarizability: 17.971403 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%