6-chloro-3-nitro-2-(trifluoromethyl)pyridine

• ChemBase ID: 798236
• Molecular Formular: C6H2ClF3N2O2
• Molecular Mass: 226.5404896
• Monoisotopic Mass: 225.97568965
• SMILES: n1c(c(ccc1Cl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: FC(c1nc(Cl)ccc1[N+](=O)[O-])(F)F
• InChI: InChI=1S/C6H2ClF3N2O2/c7-4-2-1-3(12(13)14)5(11-4)6(8,9)10/h1-2H
• InChIKey: KCFXQCGFWFTDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 6-chloro-3-nitro-2-(trifluoromethyl)pyridine
• Synonyms: 6-Chloro-3-nitro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 117519-12-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7834783
• LogD (pH = 7.4): 2.7834783
• Log P: 2.7834783
• Molar Refractivity: 41.6894 cm^3
• Polarizability: 14.990453 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%