3-butyl-1,2-dimethyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 300355
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].[n+]1(c(n(cc1)C)C)CCCC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCC[n+]1ccn(c1C)C
• InChI: InChI=1S/C9H17N2.C7H8O3S/c1-4-5-6-11-8-7-10(3)9(11)2;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: ARGGICXKOZNODB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1,2-dimethyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-butyl-2,3-dimethylimidazol-1-ium tosylate
• Synonyms: 1-n-Butyl-2,3-dimethylimidazolium p-toluenesulfonate

Database IDs

• CAS Number: 885456-29-1
• MDL Number: MFCD04973308

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

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%