2-chloro-3-fluoro-4-nitropyridine

• ChemBase ID: 294499
• Molecular Formular: C5H2ClFN2O2
• Molecular Mass: 176.5329832
• Monoisotopic Mass: 175.97888321
• SMILES: [O-][N+](=O)c1c(F)c(Cl)ncc1
• Canonical SMILES: [O-][N+](=O)c1ccnc(c1F)Cl
• InChI: InChI=1S/C5H2ClFN2O2/c6-5-4(7)3(9(10)11)1-2-8-5/h1-2H
• InChIKey: RUPPDEJTTHOVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-4-nitropyridine
• IUPAC Traditional name: 2-chloro-3-fluoro-4-nitropyridine
• Synonyms: 2-Chloro-3-fluoro-4-nitropyridine

Database IDs

• CAS Number: 109613-90-3
• MDL Number: MFCD16251524
• PubChem SID: 180680030
• PubChem CID: 13873108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6624814
• LogD (pH = 7.4): 1.6624814
• Log P: 1.6624814
• Molar Refractivity: 36.3041 cm^3
• Polarizability: 13.281485 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%