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

• ChemBase ID: 54123
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1(cnc(c(c1)Cl)CC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c1-2-17-9(16)4-8-7(11)3-6(5-15-8)10(12,13)14/h3,5H,2,4H2,1H3
• InChIKey: HBEAWNJFMWZYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetate
• Synonyms: Ethyl (3-Chloro-5-(trifluoromethyl)pyridin-2-yl) acetate

Database IDs

• MDL Number: MFCD10568306
• PubChem SID: 162058886
• PubChem CID: 50998866

CALCULATED PROPERTIES

• Acid pKa: 19.594635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.763728
• LogD (pH = 7.4): 2.7637668
• Log P: 2.7637672
• Molar Refractivity: 55.1329 cm^3
• Polarizability: 20.862007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%