[2,3-difluoro-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 99356
• Molecular Formular: C7H4BF5O2
• Molecular Mass: 225.908476
• Monoisotopic Mass: 226.02245087
• SMILES: Fc1c(ccc(c1F)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1F)F)C(F)(F)F)O
• InChI: InChI=1S/C7H4BF5O2/c9-5-3(7(11,12)13)1-2-4(6(5)10)8(14)15/h1-2,14-15H
• InChIKey: KFZQEXGUUYWITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-difluoro-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Borono-2,3-difluorobenzotrifluoride; 2,3-Difluoro-4-(trifluoromethyl)benzeneboronic acid

Database IDs

• PubChem SID: 162105316
• PubChem CID: 51342043

CALCULATED PROPERTIES

• Acid pKa: 8.027353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8003194
• LogD (pH = 7.4): 2.710039
• Log P: 2.8016
• Molar Refractivity: 37.01 cm^3
• Polarizability: 14.671965 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant