2-chloro-5-fluoro-3-nitropyridine

• ChemBase ID: 68182
• Molecular Formular: C5H2ClFN2O2
• Molecular Mass: 176.5329832
• Monoisotopic Mass: 175.97888321
• SMILES: c1(c(cc(cn1)F)[N+](=O)[O-])Cl
• Canonical SMILES: Fc1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H2ClFN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H
• InChIKey: SVVZGNAZMPSGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-3-nitropyridine
• IUPAC Traditional name: 2-chloro-5-fluoro-3-nitropyridine
• Synonyms: 2-Chloro-5-fluoro-3-nitropyridine

Database IDs

• CAS Number: 136888-21-6
• MDL Number: MFCD06659490
• PubChem SID: 162033914
• PubChem CID: 10773626

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: 13.281533 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%