ethyl 4-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 43825
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(C(=O)OCC)cc(ccn1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)7-5-6(3-4-13-7)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: VHYPHUNCCISTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171919-08-6
• MDL Number: MFCD12498713
• PubChem SID: 162048588
• PubChem CID: 45588305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.17945
• LogD (pH = 7.4): 2.1795557
• Log P: 2.179557
• Molar Refractivity: 46.2767 cm^3
• Polarizability: 17.043869 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: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%