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

• ChemBase ID: 142025
• Molecular Formular: C13H23F3N2O3S
• Molecular Mass: 344.3935296
• Monoisotopic Mass: 344.13814827
• SMILES: CCCCCCCC[n+]1ccn(c1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCCCCCCC[n+]1ccn(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: 1-methyl-3-octyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-octyl-3-methylimidazolium triflate
• Synonyms: 1-Methyl-3-octylimidazolium trifluoromethanesulfonate; 1-甲基-3-辛基咪唑三氟甲磺酸盐

Database IDs

• CAS Number: 403842-84-2
• MDL Number: MFCD06411717
• PubChem SID: 24866585; 24885861; 162236256
• PubChem CID: 16212746

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: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 8
• 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%; ≥97.0% (T)
• Empirical Formula (Hill Notation): C13H23F3N2O3S

DETAILS

Sigma Aldrich - 68902

Packaging
5 g in glass bottle