[3-fluoro-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 271189
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: c1(C(F)(F)F)c(cc(B(O)O)cc1)F
• Canonical SMILES: OB(c1ccc(c(c1)F)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-6-3-4(8(13)14)1-2-5(6)7(10,11)12/h1-3,13-14H
• InChIKey: OPDBJTGUPJBGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)phenylboronic acid
• Synonyms: [3-fluoro-4-(trifluoromethyl)phenyl]boranediol; (3-Fluoro-4-(trifluoromethyl)phenyl)boronic acid; 3-FLUORO-4-TRIFLUOROMETHYL-PHENYLBORONIC ACID

Database IDs

• CAS Number: 864759-68-2
• MDL Number: MFCD08706261
• PubChem SID: 164327099
• PubChem CID: 17750050

CALCULATED PROPERTIES

• Acid pKa: 8.561715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6617255
• LogD (pH = 7.4): 2.633311
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.703861 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%; 95+%; 98%