ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 45214
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1(cc(C(F)(F)F)cnc1C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cnc1C#N)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-2-17-9(16)7-3-6(10(11,12)13)5-15-8(7)4-14/h3,5H,2H2,1H3
• InChIKey: GNWHPFNFCLHUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-cyano-5-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-cyano-5-(trifluoromethyl)nicotinate

Database IDs

• MDL Number: MFCD13193103
• PubChem SID: 162049977
• PubChem CID: 45588077

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2356534
• Log P: 2.2356534
• Molar Refractivity: 51.9983 cm^3
• Polarizability: 18.920841 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2356532

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%