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

• ChemBase ID: 300809
• Molecular Formular: C13H23F3N2O3S
• Molecular Mass: 344.3935296
• Monoisotopic Mass: 344.13814827
• SMILES: FC(S(=O)(=O)[O-])(F)F.C[n+]1cn(cc1)CCCCCCCC
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCCCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C12H23N2.CHF3O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)8(5,6)7/h10-12H,3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: BCVMAYRUJBXMAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-octyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-octyl-3-methylimidazolium triflate
• Synonyms: 1-Methyl-3-n-octylimidazolium trifluoromethanesulfonate

Database IDs

• CAS Number: 403842-84-2
• MDL Number: MFCD06411717

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823648 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 8
• 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%