ethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 814070
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)Cl)CC
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)6-3-5(10)4-7(14-6)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: PFCODXYPOPPMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: ethyl 4-chloro-6-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 1196145-47-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1694522
• LogD (pH = 7.4): 3.1694522
• Log P: 3.1694522
• Molar Refractivity: 50.7095 cm^3
• Polarizability: 19.059423 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%