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

• ChemBase ID: 140424
• Molecular Formular: C9H13F6N3O6S2
• Molecular Mass: 437.3364392
• Monoisotopic Mass: 437.01499647
• SMILES: CCOn1cc[n+](c1)OCC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCOn1cc[n+](c1)OCC
• InChI: InChI=1S/C7H13N2O2.C2F6NO4S2/c1-3-10-8-5-6-9(7-8)11-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
• InChIKey: CJJJLUVYFXOOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethoxy-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1,3-diethoxyimidazol-1-ium; bistriflylimide anion
• Synonyms: (OEt)2Im-NTF2; 1,3-Diethoxyimidazolium bis(trifluoromethylsulfonyl)imide; 1,3-二乙氧基咪唑鎓双(三氟甲磺酰)亚胺

Database IDs

• MDL Number: MFCD11656043
• PubChem SID: 162234668
• PubChem CID: 71310415

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: 6
• 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: 0.3% Pf6 (19F-NMR)
• Empirical Formula (Hill Notation): C9H13F6N3O6S2

DETAILS

Sigma Aldrich - 688762

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