methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate

• ChemBase ID: 807212
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: n1c(cc(cc1)OCC(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c1-15-8(14)7-4-6(2-3-13-7)16-5-9(10,11)12/h2-4H,5H2,1H3
• InChIKey: LKWUQTIXGPLQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
• Synonyms: 4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 19.858719
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7380037
• LogD (pH = 7.4): 1.742271
• Log P: 1.7423257
• Molar Refractivity: 47.4677 cm^3
• Polarizability: 17.84099 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%