3,4-dichloro-2-methylpyridin-1-ium-1-olate

• ChemBase ID: 173548
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1c[n+](c(c(c1Cl)Cl)C)[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1C)Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c1-4-6(8)5(7)2-3-9(4)10/h2-3H,1H3
• InChIKey: VEPHOUHKTRTFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-2-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3,4-dichloro-2-methylpyridin-1-ium-1-olate
• Synonyms: 2-Methyl-3,4-dichloropyridine N-Oxide

Database IDs

• CAS Number: 108004-98-4
• PubChem SID: 164229458
• PubChem CID: 13682789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4206489
• LogD (pH = 7.4): 1.420654
• Log P: 1.420654
• Molar Refractivity: 42.3184 cm^3
• Polarizability: 15.571412 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethanol
• Apperance: Yellow Solid