1-(2,4-dinitrophenyl)-1λ5-pyridin-1-ylium chloride

• ChemBase ID: 260392
• Molecular Formular: C11H8ClN3O4
• Molecular Mass: 281.65192
• Monoisotopic Mass: 281.02033343
• SMILES: c1([N+](=O)[O-])c([n+]2ccccc2)ccc([N+](=O)[O-])c1.[Cl-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1[n+]1ccccc1)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C11H8N3O4.ClH/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12;/h1-8H;1H/q+1;/p-1
• InChIKey: UYHMQTNGMUDVIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-1λ^5-pyridin-1-ylium chloride
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-1λ^5-pyridin-1-ylium chloride
• Synonyms: 1-(2,4-dinitrophenyl)-1$l^{5}-pyridin-1-ylium chloride

Database IDs

• CAS Number: 4185-69-7
• MDL Number: MFCD00184241
• PubChem SID: 164316302
• PubChem CID: 77850

CALCULATED PROPERTIES

• Acid pKa: 16.165426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26812807
• LogD (pH = 7.4): -0.26812807
• Log P: -0.26812807
• Molar Refractivity: 74.8028 cm^3
• Polarizability: 23.698387 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -2.494

Product Information

• Purity: 95%