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

• ChemBase ID: 139619
• Molecular Formular: C10H15F6N3O4S2
• Molecular Mass: 419.3642192
• Monoisotopic Mass: 419.0408173
• SMILES: CCCCn1cc[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.CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.C2F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,3-5H2,1-2H3;/q+1;-1
• InChIKey: INDFXCHYORWHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-butyl-3-methylimidazolium; bistriflylimide anion
• Synonyms: BMIIm; BMIM TFSI; 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide; Basionics® HP 02; 1-丁基-3-甲基咪唑双(三氟甲基磺酰)酰亚胺

Database IDs

• CAS Number: 174899-83-3
• MDL Number: MFCD05664714
• PubChem SID: 24887144; 162233867
• PubChem CID: 11258643

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >200 °C; >392 °F
• Refractive Index: n20/D 1.428

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 2
• Risk Statements: 24/25-34-48/22-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314-H373-H411
• GHS Precautionary statements: P273-P280-P301 + P310-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

Pharmacology Properties

• Target Organ: Nervous system

Product Information

• Purity: ≥98%; ≥98.0% (HPLC)
• Grade: BASF quality
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H15F6N3O4S2

DETAILS

Sigma Aldrich - 77896

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
ionic liquid

Sigma Aldrich - 711713

Caution
not available in the US
General description
Sales restrictions may apply
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Packaging
1 kg in glass bottle
100 g in glass bottle
Legal Information
Basionics is a registered trademark of BASF SE