3-hexyl-1-methyl-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 300500
• Molecular Formular: C11H19F3N2O3S
• Molecular Mass: 316.3403696
• Monoisotopic Mass: 316.10684814
• SMILES: FC(S(=O)(=O)[O-])(F)F.C(CCCCC)[n+]1cn(cc1)C
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: RABFGPMWVQNDHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-1-methyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium triflate
• Synonyms: 1-n-Hexyl-3-methylimidazolium trifluoromethanesulfonate

Database IDs

• CAS Number: 460345-16-8
• MDL Number: MFCD03427621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.13241 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 6
• 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: 95%