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

• ChemBase ID: 144526
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: CCn1cc[n+](c1)C.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h4-6H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: BXSDLSWVIAITRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium methyl sulfate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium methyl sulfate(1-)
• Synonyms: 1-Ethyl-3-methylimidazolium methyl sulfate; 1-乙基-3-甲基咪唑甲基硫酸盐

Database IDs

• CAS Number: 516474-01-4
• MDL Number: MFCD08457697
• PubChem SID: 162238738; 24850903
• PubChem CID: 16211409

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Compostion: carbon, 37.07-38.58%; nitrogen, 12.35-12.85% (as tested by elemental analysis)
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C7H14N2O4S

DETAILS

Sigma Aldrich - 18086

Packaging
5, 50 g in glass bottle