3-ethyl-1-methyl-1H-imidazol-3-ium nitrate

• ChemBase ID: 300687
• Molecular Formular: C6H11N3O3
• Molecular Mass: 173.16984
• Monoisotopic Mass: 173.08004123
• SMILES: [n+]1(cn(cc1)C)CC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CC[n+]1ccn(c1)C
• InChI: InChI=1S/C6H11N2.NO3/c1-3-8-5-4-7(2)6-8;2-1(3)4/h4-6H,3H2,1-2H3;/q+1;-1
• InChIKey: JDOJFSVGXRJFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-1H-imidazol-3-ium nitrate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium nitrate
• Synonyms: 1-Ethyl-3-methylimidazolium nitrate; 1-ethyl-3-methylimidazolium nitrate

Database IDs

• CAS Number: 143314-14-1
• MDL Number: MFCD00210007

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.755673 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: UN1479
• Hazard Class: 5.1
• Packing Group: II
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS03; GHS07
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P221-P210-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%