2,6-dichloro-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 140588
• Molecular Formular: C5H2Cl2N2O3
• Molecular Mass: 208.98698
• Monoisotopic Mass: 207.94424729
• SMILES: c1c(cc([n+](c1Cl)[O-])Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)[n+](c(c1)Cl)[O-]
• InChI: InChI=1S/C5H2Cl2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
• InChIKey: LWOLKOLHQCMQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-dichloro-4-nitropyridin-1-ium-1-olate
• Synonyms: NSC 136570; 2,6-Dichloro-4-nitropyridine-1-oxide; 2,6-Dichloro-4-nitropyridine N-oxide; 2,6-二氯-4-硝基吡啶 N-氧化物

Database IDs

• CAS Number: 2587-01-1
• MDL Number: MFCD00955611
• PubChem SID: 162234831; 24885147
• PubChem CID: 2784721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1086853
• LogD (pH = 7.4): 1.1086853
• Log P: 1.1086853
• Molar Refractivity: 43.1457 cm^3
• Polarizability: 16.056952 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.313772

PROPERTIES

Physical Property

• Apperance: Yellow Powder
• Melting Point: 176-180 °C; 176-180°C; 177-178.5°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H2Cl2N2O3

DETAILS

Sigma Aldrich - 673161

Packaging
5 g in glass bottle