1-ethyl-3-methyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 144713
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: CCn1cc[n+](c1)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCn1cc[n+](c1)C
• InChI: InChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1
• InChIKey: HXMUPILCYSJMLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium tosylate
• Synonyms: 1-Ethyl-3-methylimidazolium tosylate; 1-Ethyl-3-methyl-1H-imidazol-3-ium 4-methylbenzenesulfonate; 1-乙基-3-甲基咪唑鎓对甲苯磺酰盐

Database IDs

• CAS Number: 328090-25-1
• MDL Number: MFCD03788929
• PubChem SID: 24889183; 162238925
• PubChem CID: 10636633

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-35 °C
• Density: 1.231 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.548

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% (T); 95+%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C13H18N2O3S

DETAILS

Sigma Aldrich - 89155

Other Notes
Ionic liquid solvent for aromatic substitutions1,2
Packaging
5, 50 g in poly bottle
Physical form
non halogenated ionic liquid