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

• ChemBase ID: 45215
• Molecular Formular: C15H12F3NO3
• Molecular Mass: 311.2558896
• Monoisotopic Mass: 311.07692791
• SMILES: c1(c(ncc(C(F)(F)F)c1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cnc1Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO3/c1-2-21-14(20)12-8-10(15(16,17)18)9-19-13(12)22-11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: ZBLUZHPUGGHCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193104
• PubChem SID: 162049978
• PubChem CID: 45588068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0884514
• LogD (pH = 7.4): 4.0884514
• Log P: 4.0884514
• Molar Refractivity: 73.203 cm^3
• Polarizability: 27.19377 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%