1,3-dimethoxy-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 140412
• Molecular Formular: C7H9F6N3O6S2
• Molecular Mass: 409.2832792
• Monoisotopic Mass: 408.98369634
• SMILES: COn1cc[n+](c1)OC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.COn1cc[n+](c1)OC
• InChI: InChI=1S/C5H9N2O2.C2F6NO4S2/c1-8-6-3-4-7(5-6)9-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3;/q+1;-1
• InChIKey: PPGPWZWXCSNVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1,3-dimethoxyimidazol-1-ium; bistriflylimide anion
• Synonyms: (OMe)2Im-NTf2; 1,3-Dimethoxyimidazolium bis(trifluoromethyl-sulfonyl)imide; 1,3-二甲氧基咪唑鎓双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 951021-03-7
• MDL Number: MFCD11656052
• PubChem SID: 162234656
• PubChem CID: 71310411

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.4249

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98% (13C-NMR); ≥98% (19F-NMR); ≥98% (31P-NMR); 98%
• Suitability: complies for IR spectroscopy
• Impurities: 0.8% Pf6 (19F-NMR)
• Empirical Formula (Hill Notation): C7H9F6N3O6S2

DETAILS

Sigma Aldrich - 690937

Application
Ionic liquid and NHC precatalyst1
Packaging
5, 50 g in glass bottle