[5-fluoro-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32903
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: c1(c(ccc(c1)F)C(F)(F)F)B(O)O
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)C(F)(F)F
• InChI: InChI=1S/C7H5BF4O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H
• InChIKey: LBDUHXAQWUKBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Borono-4-fluorobenzotrifluoride; 5-Fluoro-2-(trifluoromethyl)benzeneboronic acid; 5-Fluoro-2-trifluoromethyl-phenylboronic acid; 5-Fluoro-2-(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 927803-31-4; 928053-97-8
• MDL Number: MFCD06656275
• PubChem SID: 160996210
• PubChem CID: 24901780

CALCULATED PROPERTIES

• Acid pKa: 8.234836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6613054
• LogD (pH = 7.4): 2.6031036
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.705347 Å^3
• Polar Surface Area: 40.46 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%; 98%