6-fluoro-2-methyl-3-nitropyridine

• ChemBase ID: 22258
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: c1(c(nc(cc1)F)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)F
• InChI: InChI=1S/C6H5FN2O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3
• InChIKey: JVLRFRZVCOWBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-3-nitropyridine
• IUPAC Traditional name: 6-fluoro-2-methyl-3-nitropyridine
• Synonyms: 2-Fluoro-6-methyl-5-nitropyridine

Database IDs

• CAS Number: 18605-16-8
• MDL Number: MFCD03095071
• PubChem SID: 160985565
• PubChem CID: 12408185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3635603
• LogD (pH = 7.4): 1.3635603
• Log P: 1.3635603
• Molar Refractivity: 37.0484 cm^3
• Polarizability: 12.923938 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%