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

• ChemBase ID: 142834
• Molecular Formular: C9H16F6N2O4S2
• Molecular Mass: 394.3547592
• Monoisotopic Mass: 394.04556832
• SMILES: CC[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.CC[N+]1(C)CCCC1
• InChI: InChI=1S/C7H16N.C2F6NO4S2/c1-3-8(2)6-4-5-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3;/q+1;-1
• InChIKey: BRVHCCPVIILNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-methylpyrrolidin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-ethyl-1-methylpyrrolidin-1-ium; bistriflylimide anion
• Synonyms: 1-Ethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide; 1-乙基-1-甲基吡咯烷鎓双(三氟甲基磺酰基)亚胺

Database IDs

• CAS Number: 223436-99-5
• MDL Number: MFCD09038893
• PubChem SID: 162237060
• PubChem CID: 53316417

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

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• 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-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.5% (T); 99%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H16F6N2O4S2

DETAILS

Sigma Aldrich - 713155

Packaging
5 g in poly tube
50 g in poly bottle