[2-methoxy-6-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 95185
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: O(c1c(c(ccc1)C(F)(F)F)B(O)O)C
• Canonical SMILES: COc1cccc(c1B(O)O)C(F)(F)F
• InChI: InChI=1S/C8H8BF3O3/c1-15-6-4-2-3-5(8(10,11)12)7(6)9(13)14/h2-4,13-14H,1H3
• InChIKey: NCTLQYZNASYUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-6-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Methoxy-6-(trifluoromethyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD08059516
• PubChem SID: 162081835
• PubChem CID: 45933612

CALCULATED PROPERTIES

• Acid pKa: 8.07678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2687569
• LogD (pH = 7.4): 2.1873152
• Log P: 2.2699
• Molar Refractivity: 43.0404 cm^3
• Polarizability: 17.35027 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true