ethyl 6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 24242
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(c1ccc(nc1)C(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-3-4-7(13-5-6)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: NRFRJTLIEGYCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 6-(trifluoromethyl)pyridine-3-carboxylate; Ethyl 6-(trifluoromethyl)nicotinate; Ethyl 6-(trifluoromethyl)nicotinate; 6-(Trifluoromethyl)nicotinic acid ethyl ester; 6-(三氟甲基)烟酸乙酯

Database IDs

• CAS Number: 597532-36-0; 386704-06-9
• MDL Number: MFCD04972865
• PubChem SID: 160987549
• PubChem CID: 11390362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3795567
• LogD (pH = 7.4): 2.3795571
• Log P: 2.3795571
• Molar Refractivity: 46.2767 cm^3
• Polarizability: 17.042439 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%