1,2,3-trimethyl-1H-imidazol-3-ium methyl sulfate

• ChemBase ID: 139284
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: Cc1n(cc[n+]1C)C.COS(=O)(=O)[O-]
• Canonical SMILES: Cn1cc[n+](c1C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C6H11N2.CH4O4S/c1-6-7(2)4-5-8(6)3;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: OUAUEIYYLHUEPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-1H-imidazol-3-ium methyl sulfate
• IUPAC Traditional name: 1,2,3-trimethylimidazol-1-ium methyl sulfate(1-)
• Synonyms: Basionics® ST 99; 1,2,3-Trimethylimidazolium methyl sulfate; 1,2,3-三甲基咪唑甲磺酸

Database IDs

• CAS Number: 65086-12-6
• MDL Number: MFCD03788934
• PubChem SID: 162233532; 24873358
• PubChem CID: 11579446

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.8307152
• LogD (pH = 7.4): -3.8307152
• Log P: -3.8307152
• Molar Refractivity: 44.0591 cm^3
• Polarizability: 12.677787 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115°C
• Flash Point: 196 °C; 196°C(385°F); 384.8 °F

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: ≥94.5% (HPLC); 95%
• Grade: BASF quality
• Impurities: ≤0.5% water
• Antion Traces: chloride (Cl-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C7H14N2O4S

DETAILS

Sigma Aldrich - 50365

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Other Notes
prices for bulk quantities on request
Packaging
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE