2,3,6-trichloro-5-nitropyridine

• ChemBase ID: 288206
• Molecular Formular: C5HCl3N2O2
• Molecular Mass: 227.43264
• Monoisotopic Mass: 225.91036032
• SMILES: O=[N+](c1c(Cl)nc(Cl)c(Cl)c1)[O-]
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(nc1Cl)Cl
• InChI: InChI=1S/C5HCl3N2O2/c6-2-1-3(10(11)12)5(8)9-4(2)7/h1H
• InChIKey: KPXAMNWVBHLRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichloro-5-nitropyridine
• IUPAC Traditional name: 2,3,6-trichloro-5-nitropyridine
• Synonyms: 2,3,6-Trichloro-5-nitropyridine; 2,3,6-Trichloro-5-nitro-pyridine

Database IDs

• CAS Number: 55304-72-8
• PubChem SID: 180673737
• PubChem CID: 12259379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.948046
• LogD (pH = 7.4): 2.948046
• Log P: 2.948046
• Molar Refractivity: 46.7586 cm^3
• Polarizability: 17.494383 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%