ethyl 5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 40376
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(cnc(cc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)7-4-3-6(5-13-7)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: KCMOTZFSBYHKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 5-(trifluoromethyl)-2-pyridinecarboxylate; Ethyl 5-(trifluoromethyl)-pyridine-2-carboxylate; Ethyl 5-(trifluoromethyl)picolinate; Ethyl 5-(trifluoromethyl)picolinate; Ethyl 5-(trifluoromethyl)pyridine-2-carboxylate; 5-(三氟甲基)吡啶甲酸乙酯; 5-(三氟甲基)-吡啶-2-甲酸乙酯

Database IDs

• CAS Number: 128072-94-6
• MDL Number: MFCD11100197
• PubChem SID: 162045139
• PubChem CID: 27282707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1795428
• LogD (pH = 7.4): 2.1795568
• Log P: 2.179557
• Molar Refractivity: 46.2767 cm^3
• Polarizability: 17.044651 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 48 °C; 45-48°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: >95%; ≥95.0%; ≥95.0% (GC); 95+%
• Empirical Formula (Hill Notation): C9H8F3NO2

DETAILS

Sigma Aldrich - 725854

Packaging
500 mg in glass bottle