1,3-dihydroxy-2-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 140434
• Molecular Formular: C6H7F6N3O6S2
• Molecular Mass: 395.2566992
• Monoisotopic Mass: 394.96804628
• SMILES: Cc1n(cc[n+]1O)O.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.On1cc[n+](c1C)O
• InChI: InChI=1S/C4H7N2O2.C2F6NO4S2/c1-4-5(7)2-3-6(4)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,7-8H,1H3;/q+1;-1
• InChIKey: VQKFGWWOHFMUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-2-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1,3-dihydroxy-2-methylimidazol-1-ium; bistriflylimide anion
• Synonyms: (OH)2MeIm-NTF2; 1,3-Dihydroxy-2-methylimidazolium bis(trifluoromethylsulfonyl)imide; 1,3-二羟基-2-甲基咪唑鎓双(三氟甲磺酰)亚胺

Database IDs

• CAS Number: 1215211-93-0
• MDL Number: MFCD11656056
• PubChem SID: 162234678
• PubChem CID: 71310418

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 °C

Safety Information

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

Product Information

• Purity: ≥98% (13C-NMR); ≥98% (19F-NMR); ≥98% (1H-NMR); 98%
• Suitability: complies for IR spectroscopy
• Empirical Formula (Hill Notation): C6H7F6N3O6S2

DETAILS

Sigma Aldrich - 691372

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