ethyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 292620
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: CCOC(=O)c1nc(Cl)c(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc(c(n1)Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)6-4-3-5(7(10)14-6)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: MZFYHQVXTYZCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 6-chloro-5-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 850864-57-2
• PubChem SID: 180678151
• PubChem CID: 70701014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.003779
• LogD (pH = 7.4): 3.003779
• Log P: 3.003779
• Molar Refractivity: 52.1428 cm^3
• Polarizability: 19.117952 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%