ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 814071
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)O)CC
• Canonical SMILES: CCOC(=O)c1cc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c1-2-16-8(15)6-3-5(14)4-7(13-6)9(10,11)12/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: WXZFRSPCKJPJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: ethyl 4-hydroxy-6-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 1196147-66-6

CALCULATED PROPERTIES

• Acid pKa: 9.305494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2617755
• LogD (pH = 7.4): 2.2565913
• Log P: 2.261842
• Molar Refractivity: 47.8856 cm^3
• Polarizability: 17.769543 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%