4-chloro-3-nitropyridin-1-ium chloride

• ChemBase ID: 295037
• Molecular Formular: C5H4Cl2N2O2
• Molecular Mass: 195.00346
• Monoisotopic Mass: 193.96498274
• SMILES: c1c[nH+]cc(c1Cl)[N+](=O)[O-].[Cl-]
• Canonical SMILES: [O-][N+](=O)c1c[nH+]ccc1Cl.[Cl-]
• InChI: InChI=1S/C5H3ClN2O2.ClH/c6-4-1-2-7-3-5(4)8(9)10;/h1-3H;1H
• InChIKey: YTPDMOPPRVGKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitropyridin-1-ium chloride
• IUPAC Traditional name: 4-chloro-3-nitropyridin-1-ium chloride
• Synonyms: 4-Chloro-3-nitropyridine hydrochloride; 4-氯-3-硝基吡啶.盐酸盐

Database IDs

• CAS Number: 54079-68-4
• EC Number: 000-000-0
• MDL Number: MFCD02683026
• PubChem SID: 180680568
• PubChem CID: 43835337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2996018
• LogD (pH = 7.4): 1.2996023
• Log P: 1.2996023
• Molar Refractivity: 36.2851 cm^3
• Polarizability: 13.5970335 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 90+%