ethyl 2-(4-chloro-5-fluoropyridin-2-yl)acetate

• ChemBase ID: 800563
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: O(C(=O)Cc1ncc(c(c1)Cl)F)CC
• Canonical SMILES: CCOC(=O)Cc1cc(Cl)c(cn1)F
• InChI: InChI=1S/C9H9ClFNO2/c1-2-14-9(13)4-6-3-7(10)8(11)5-12-6/h3,5H,2,4H2,1H3
• InChIKey: SGVWGIXFRADUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chloro-5-fluoropyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-chloro-5-fluoropyridin-2-yl)acetate
• Synonyms: ETHYL (4-CHLORO-5-FLUOROPYRIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0286007
• LogD (pH = 7.4): 2.0286205
• Log P: 2.0286207
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 19.277592 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%