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

• ChemBase ID: 54019
• Molecular Formular: C10H9ClF3NO3
• Molecular Mass: 283.6315696
• Monoisotopic Mass: 283.02230549
• SMILES: c1(cnc(c(c1)Cl)OCC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)COc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO3/c1-2-17-8(16)5-18-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
• InChIKey: JQKLNJHDHJXZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}acetate
• Synonyms: (3-Chloro-5-trifluoromethyl-pyridin-2-yloxy)-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD18384847
• PubChem SID: 162058782
• PubChem CID: 56604562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6549368
• LogD (pH = 7.4): 2.6549382
• Log P: 2.6549382
• Molar Refractivity: 57.0586 cm^3
• Polarizability: 21.66503 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%