[4-ethoxy-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 95179
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: B(c1c(cc(cc1)OCC)C(F)(F)F)(O)O
• Canonical SMILES: CCOc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C9H10BF3O3/c1-2-16-6-3-4-8(10(14)15)7(5-6)9(11,12)13/h3-5,14-15H,2H2,1H3
• InChIKey: OGQUWAGSWMWDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-ethoxy-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-ethoxy-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Borono-5-ethoxybenzotrifluoride; 4-Ethoxy-2-(trifluoromethyl)benzeneboronic acid

Database IDs

• CAS Number: 313545-39-0
• MDL Number: MFCD08059515
• PubChem SID: 162081829
• PubChem CID: 22021677

CALCULATED PROPERTIES

• Acid pKa: 8.512404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6119804
• LogD (pH = 7.4): 2.5802736
• Log P: 2.6124
• Molar Refractivity: 47.789 cm^3
• Polarizability: 19.13876 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon