4-ethoxy-3-nitropyridin-1-ium chloride

• ChemBase ID: 302406
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: CCOc1cc[nH+]cc1[N+](=O)[O-].[Cl-]
• Canonical SMILES: CCOc1cc[nH+]cc1[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C7H8N2O3.ClH/c1-2-12-7-3-4-8-5-6(7)9(10)11;/h3-5H,2H2,1H3;1H
• InChIKey: HNMWMLXQJBWURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-nitropyridin-1-ium chloride
• IUPAC Traditional name: 4-ethoxy-3-nitropyridin-1-ium chloride
• Synonyms: 3-Nitro-4-ethoxypyridine hydrochloride; 4-Ethoxy-3-nitropyridine hydrochloride; 4-乙氧基-3-硝基吡啶.盐酸盐

Database IDs

• CAS Number: 94602-04-7
• EC Number: 000-000-0
• MDL Number: MFCD01075663
• Beilstein Number: 3712456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89461404
• LogD (pH = 7.4): 0.89469326
• Log P: 0.89469427
• Molar Refractivity: 42.6921 cm^3
• Polarizability: 15.968223 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 270°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%