2,3,5,6-tetrafluoro-4-nitropyridine

• ChemBase ID: 100800
• Molecular Formular: C5F4N2O2
• Molecular Mass: 196.0593128
• Monoisotopic Mass: 195.98959013
• SMILES: n1c(c(c(c(c1F)F)[N+](=O)[O-])F)F
• Canonical SMILES: Fc1nc(F)c(c(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C5F4N2O2/c6-1-3(11(12)13)2(7)5(9)10-4(1)8
• InChIKey: BWKOBGKVLVQVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-nitropyridine
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-nitropyridine
• Synonyms: 2,3,5,6-Tetrafluoro-4-nitropyridine

Database IDs

• CAS Number: 3511-89-5
• MDL Number: MFCD00456809
• PubChem SID: 162086766
• PubChem CID: 13498933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0542266
• LogD (pH = 7.4): 2.0542266
• Log P: 2.0542266
• Molar Refractivity: 34.1208 cm^3
• Polarizability: 11.131524 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C
• Boiling Point: 152-154°C

Safety Information

• Storage Warning: Irritant