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

• ChemBase ID: 140597
• Molecular Formular: C8H11F6N3O4S2
• Molecular Mass: 391.3110592
• Monoisotopic Mass: 391.00951717
• SMILES: CCn1cc[n+](c1)C.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.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.C2F6NO4S2/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1
• InChIKey: LRESCJAINPKJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium; bistriflylimide anion
• Synonyms: Basionics® HP 01; EMIM BTI; EMIM TFSI; EMIMIm; 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide; 1-乙基-3-甲基咪唑啉双(三氟甲基磺酰基)亚胺

Database IDs

• CAS Number: 174899-82-2
• MDL Number: MFCD03788927
• PubChem SID: 24847118; 162234840
• PubChem CID: 11731903

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥-15 °C(lit.)
• Flash Point: >200 °C; >392 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 2
• Risk Statements: 24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (NMR); ≥98% (H-NMR)
• Grade: produced by BASF
• Impurities: <0.5% water; ≤0.5% water
• Empirical Formula (Hill Notation): C8H11F6N3O4S2

DETAILS

Sigma Aldrich - 711691

General description
Sales restrictions may apply
Legal Information
Basionics is a registered trademark of BASF SE
Protocols & Applications
Ionic Liquids for Energy Storage Applications

Sigma Aldrich - 11291

Other Notes
Enantioselective reactions in ionic liquids1,2
Packaging
1 g in poly tube
5 g in poly bottle
Legal Information
Product protected by U.S. Patent 5,827,602 assigned to Covalent Associates, Inc. Woburn, Ma, USA
Physical form
fluorinated, hydrophobic ionic liquid