2-fluoro-3-methyl-5-nitropyridine

• ChemBase ID: 22284
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: c1(cnc(c(c1)C)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C)F
• InChI: InChI=1S/C6H5FN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3
• InChIKey: CFKHKTLGKNBEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19346-46-4
• MDL Number: MFCD03095069
• PubChem SID: 160985591
• PubChem CID: 12408184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7456115
• LogD (pH = 7.4): 1.7456115
• Log P: 1.7456115
• Molar Refractivity: 36.4939 cm^3
• Polarizability: 12.924073 Å^3
• Polar Surface Area: 56.03 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: 97%; 98%