1,3-dimethyl-1H-imidazol-3-ium methyl sulfate

• ChemBase ID: 140297
• Molecular Formular: C6H12N2O4S
• Molecular Mass: 208.23548
• Monoisotopic Mass: 208.05177787
• SMILES: Cn1cc[n+](c1)C.COS(=O)(=O)[O-]
• Canonical SMILES: Cn1cc[n+](c1)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C5H9N2.CH4O4S/c1-6-3-4-7(2)5-6;1-5-6(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: WOKQGMYCUGJNIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-imidazol-3-ium methyl sulfate
• IUPAC Traditional name: 1,3-dimethylimidazolium methyl sulfate(1-)
• Synonyms: DMIMMeSO4; 1,3-Dimethylimidazolium methyl sulfate; 1,3-二甲基咪唑鎓甲基硫酸盐

Database IDs

• CAS Number: 97345-90-9
• MDL Number: MFCD03453276
• Beilstein Number: 9352735
• PubChem SID: 162234541
• PubChem CID: 12075598

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4698765
• LogD (pH = 7.4): -3.4698765
• Log P: -3.4698765
• Molar Refractivity: 28.8527 cm^3
• Polarizability: 10.914043 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.33; 1.33 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); ≥98.0% (HPLC/T); 98%
• Grade: for catalysis
• Impurities: ≤500 ppm water
• Empirical Formula (Hill Notation): C6H12N2O4S

DETAILS

Sigma Aldrich - 19409

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 93607

Other Notes
Ionic liquid used to increase yield and enzyme stability in enzyme catalyzed transformations1,2
Packaging
5, 50 g in glass bottle