ethyl 5-chloro-6-fluoropyridine-2-carboxylate

• ChemBase ID: 801156
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: n1c(c(ccc1C(=O)OCC)Cl)F
• Canonical SMILES: CCOC(=O)c1ccc(c(n1)F)Cl
• InChI: InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-4-3-5(9)7(10)11-6/h3-4H,2H2,1H3
• InChIKey: LFHUTIQXRGRQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-6-fluoropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-6-fluoropyridine-2-carboxylate
• Synonyms: ETHYL 3-CHLORO-2-FLUORO-6-PYRIDINECARBOXYLATE

Database IDs

• CAS Number: 1214388-30-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.442386
• LogD (pH = 7.4): 2.442386
• Log P: 2.442386
• Molar Refractivity: 46.3389 cm^3
• Polarizability: 17.466866 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%