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

• ChemBase ID: 157396
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: CCCCn1cc[n+](c1)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: VWFZFKKEKWMXIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium tosylate
• Synonyms: p-Toluenesulfonic acid 1-Butyl-3-methylimidazolium salt; 1-Butyl-3-methylimidazolium tosylate; 对甲苯磺酸 1-丁基-3-甲基咪唑鎓盐; 1-丁基-3-甲基咪唑鎓甲苯磺酸盐

Database IDs

• CAS Number: 410522-18-8
• MDL Number: MFCD04973308
• PubChem SID: 162251533; 24845079
• PubChem CID: 11483731

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: 4
• 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: ≥97.0%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C15H22N2O3S