5-chloro-2-fluoro-3-nitropyridine

• ChemBase ID: 95117
• Molecular Formular: C5H2ClFN2O2
• Molecular Mass: 176.5329832
• Monoisotopic Mass: 175.97888321
• SMILES: n1c(c(cc(c1)Cl)[N+](=O)[O-])F
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C5H2ClFN2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
• InChIKey: QYRFYYRMUFOIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60186-16-5
• MDL Number: MFCD06659522
• PubChem SID: 162081767
• PubChem CID: 12275768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8362348
• LogD (pH = 7.4): 1.8362348
• Log P: 1.8362348
• Molar Refractivity: 36.2575 cm^3
• Polarizability: 13.214275 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

Product Information

• Purity: 95+%; 98%