ethyl 2,6-bis(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 65442
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: n1c(cc(C(=O)OCC)cc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO2/c1-2-19-8(18)5-3-6(9(11,12)13)17-7(4-5)10(14,15)16/h3-4H,2H2,1H3
• InChIKey: ODABVGKRSYSLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-bis(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2,6-bis(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: Ethyl 2,6-bis(trifluoromethyl)pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD17015230
• PubChem SID: 162031181
• PubChem CID: 49757558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.643256
• LogD (pH = 7.4): 3.643256
• Log P: 3.643256
• Molar Refractivity: 51.8784 cm^3
• Polarizability: 18.73318 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C; 41-43°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%