ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate

• ChemBase ID: 7118
• Molecular Formular: C15H11ClF3NO3
• Molecular Mass: 345.7009496
• Monoisotopic Mass: 345.03795556
• SMILES: c1(cnc(c(c1)Cl)Oc1ccc(cc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO3/c1-2-22-14(21)9-3-5-11(6-4-9)23-13-12(16)7-10(8-20-13)15(17,18)19/h3-8H,2H2,1H3
• InChIKey: TUPASNXVBALDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• IUPAC Traditional name: ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• Synonyms: ethyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy}benzoate; 3-Chloro-2-[4-(ethoxycarbonyl)phenoxy]-5-(trifluoromethyl)pyridine 97%; 3-Chloro-2-[4-(ethoxycarbonyl)phenoxy]-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 105626-86-6
• MDL Number: MFCD00084952
• PubChem SID: 160970425
• PubChem CID: 2736504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.692496
• LogD (pH = 7.4): 4.6924963
• Log P: 4.6924963
• Molar Refractivity: 78.0078 cm^3
• Polarizability: 29.198286 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%