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

• ChemBase ID: 288200
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: FC(c1c(F)cccc1B(O)O)(F)F
• Canonical SMILES: OB(c1cccc(c1C(F)(F)F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-5-3-1-2-4(8(13)14)6(5)7(10,11)12/h1-3,13-14H
• InChIKey: BGSVFTCXIJCNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-2-(trifluoromethyl)phenylboronic acid
• Synonyms: (3-Fluoro-2-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 850411-12-0
• MDL Number: MFCD08706086
• PubChem SID: 180673731
• PubChem CID: 17749939

CALCULATED PROPERTIES

• Acid pKa: 8.232825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6613016
• LogD (pH = 7.4): 2.6028476
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.704995 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%