1,3-dimethyl-1H-imidazol-3-ium methanesulfonate

• ChemBase ID: 141199
• Molecular Formular: C6H12N2O3S
• Molecular Mass: 192.23608
• Monoisotopic Mass: 192.05686325
• SMILES: Cn1cc[n+](c1)C.CS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C.Cn1cc[n+](c1)C
• InChI: InChI=1S/C5H9N2.CH4O3S/c1-6-3-4-7(2)5-6;1-5(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: CUCZSYMTPDSMEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-imidazol-3-ium methanesulfonate
• IUPAC Traditional name: 1,3-dimethylimidazolium mesylate
• Synonyms: MMIM CH3SO3; 1,3-Dimethylimidazolium methanesulfonate; 1,3-二甲基咪唑啉甲烷磺酸盐

Database IDs

• CAS Number: 521304-36-9
• MDL Number: MFCD03453588
• PubChem SID: 24885104; 162235434
• PubChem CID: 11412872

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: 0
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC/T)
• Grade: for catalysis
• Impurities: ≤10 mg/kg halogenes; ≤200 ppm water
• Empirical Formula (Hill Notation): C6H12N2O3S

DETAILS

Sigma Aldrich - 671738

Packaging
5, 50 g in glass bottle