methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

• ChemBase ID: 286935
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: O=C(OC)c1cnc(OCC(F)(F)F)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c1-15-8(14)6-2-3-7(13-4-6)16-5-9(10,11)12/h2-4H,5H2,1H3
• InChIKey: JJRKMEKLZZJTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• Synonyms: Methyl 6-(2,2,2-trifluoroethoxy)nicotinate

Database IDs

• CAS Number: 287979-27-5
• MDL Number: MFCD00008476
• PubChem SID: 180672466
• PubChem CID: 2727182

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1509223
• LogD (pH = 7.4): 2.1509328
• Log P: 2.1509328
• Molar Refractivity: 48.1532 cm^3
• Polarizability: 17.840677 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%