4-chloro-5-nitro-2-(trifluoromethyl)pyridine

• ChemBase ID: 289575
• Molecular Formular: C6H2ClF3N2O2
• Molecular Mass: 226.5404896
• Monoisotopic Mass: 225.97568965
• SMILES: [O-][N+](=O)c1cnc(cc1Cl)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N2O2/c7-3-1-5(6(8,9)10)11-2-4(3)12(13)14/h1-2H
• InChIKey: VBVLYVRVIUJULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-5-nitro-2-(trifluoromethyl)pyridine
• Synonyms: 4-Chloro-5-nitro-2-(trifluoromethyl)pyridine; 4-CHLORO-2-(TRIFLUOROMETHYL)-5-NITROPYRIDINE

Database IDs

• CAS Number: 438554-45-1
• MDL Number: MFCD11848352
• PubChem SID: 180675106
• PubChem CID: 22380051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.563301
• LogD (pH = 7.4): 2.563301
• Log P: 2.563301
• Molar Refractivity: 40.6281 cm^3
• Polarizability: 14.965692 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%