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

• ChemBase ID: 158013
• Molecular Formular: C6H11N3O3
• Molecular Mass: 173.16984
• Monoisotopic Mass: 173.08004123
• SMILES: CCn1cc[n+](c1)C.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCn1cc[n+](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: 1-ethyl-3-methyl-1H-imidazol-3-ium nitrate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium nitrate
• Synonyms: 1-Ethyl-3-methylimidazolium nitrate; 1-乙基-3-甲基咪唑硝酸盐

Database IDs

• CAS Number: 143314-14-1
• MDL Number: MFCD00210007
• PubChem SID: 24845727; 162252149
• PubChem CID: 16211072

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: 12.75589 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

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Purity: ≥99.0% (NT)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C6H11N3O3

DETAILS

Sigma Aldrich - 04363

Other Notes
Ionic liquid stable to air and water; useful for electrochemical purposes (molten salt technique)1