5-nitro-2-(trifluoromethyl)pyridine

• ChemBase ID: 58857
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: c1(cnc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)5-2-1-4(3-10-5)11(12)13/h1-3H
• InChIKey: ZTSJYRKGWJZNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)pyridine
• Synonyms: 2-(Trifluoromethyl)-5-nitropyridine

Database IDs

• CAS Number: 116470-66-7
• MDL Number: MFCD07777204
• PubChem SID: 162063620
• PubChem CID: 14007753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592564
• LogD (pH = 7.4): 1.9592564
• Log P: 1.9592564
• Molar Refractivity: 36.8275 cm^3
• Polarizability: 12.912956 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%