ethyl 3-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 40201
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1cnc(c(c1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)7-6(9(10,11)12)4-3-5-13-7/h3-5H,2H2,1H3
• InChIKey: CNITUJQBBIMJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 3-(trifluoromethyl)picolinate; 2-(Ethoxycarbonyl)-3-(trifluoromethyl)pyridine; Ethyl 3-(trifluoromethyl)pyridine-2-carboxylate; Ethyl 3-(trifluoromethyl)-2-pyridinecarboxylate; Ethyl 3-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 952182-76-2
• MDL Number: MFCD09864691
• PubChem SID: 162044964
• PubChem CID: 24213728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1795223
• LogD (pH = 7.4): 2.1795566
• Log P: 2.179557
• Molar Refractivity: 46.2767 cm^3
• Polarizability: 17.045486 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%