1-butyl-1-methylpyrrolidin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 144527
• Molecular Formular: C11H20F6N2O4S2
• Molecular Mass: 422.4079192
• Monoisotopic Mass: 422.07686845
• SMILES: CCCC[N+]1(CCCC1)C.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.CCCC[N+]1(C)CCCC1
• InChI: InChI=1S/C9H20N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;/q+1;-1
• InChIKey: HSLXOARVFIWOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium; bistriflylimide anion
• Synonyms: 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide; 1-n-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide; 1-丁基-1-甲基吡咯烷双(三氟甲磺酰)亚胺; 1-正丁基-1-甲基吡咯烷二(三氟甲基磺酰)酰亚胺

Database IDs

• CAS Number: 223437-11-4
• MDL Number: MFCD07784447
• PubChem SID: 24865663; 24864253; 162238739
• PubChem CID: 11048104

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

• Melting Point: -18 °C
• Viscosity: 548 stokes
• Conductivity: 2.0 mS/cm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (T); ≥98.5% (T); 98%
• Grade: for electrochemistry
• Impurities: ≤0.2% water; ≤400 ppm water
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• electrochemical window: +2.4--3.0 V; -3.0-+2.4 V
• Empirical Formula (Hill Notation): C11H20F6N2O4S2

DETAILS

Sigma Aldrich - 38894

Packaging
5, 50 g in glass bottle