[2-chloro-6-(trifluoromethyl)pyridin-4-yl]boronic acid

• ChemBase ID: 814851
• Molecular Formular: C6H4BClF3NO2
• Molecular Mass: 225.3606696
• Monoisotopic Mass: 224.99757111
• SMILES: B(O)(O)c1cc(nc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(n1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C6H4BClF3NO2/c8-5-2-3(7(13)14)1-4(12-5)6(9,10)11/h1-2,13-14H
• InChIKey: LVJRNQWDVNYDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(trifluoromethyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridin-4-ylboronic acid
• Synonyms: 2-chloro-6-(trifluoromethyl)pyridin-4-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 8.369581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4979172
• LogD (pH = 7.4): 2.4544783
• Log P: 2.4985
• Molar Refractivity: 39.9144 cm^3
• Polarizability: 16.09119 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%