methyltrioctylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 130022
• Molecular Formular: C27H54F6N2O4S2
• Molecular Mass: 648.8490792
• Monoisotopic Mass: 648.34291954
• SMILES: FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C
• InChI: InChI=1S/C25H54N.C2F6NO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-25H2,1-4H3;/q+1;-1
• InChIKey: LAGQNGWYNLUQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: bistriflylimide anion; trioctylmethylammonium
• Synonyms: Methyl-trioctylammonium bis(trifluoromethylsulfonyl)imide; Trioctylmethylammonium bis(trifluoromethylsulfonyl)imide; NSC 747259; Methyltri-n-octylammonium bis(trifluoromethanesulfonyl)imide; Trioctylmethylammonium bis(trifluoromethylsulfonyl)imide; Methyl-trioctylammonium bis(trifluoromethylsulfonyl)imide; 三辛基甲基铵双(三氟甲基磺酰)亚胺; 甲基三正辛基铵双(三氟甲烷磺酰)亚胺; 甲基-三辛基铵双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 375395-33-8
• MDL Number: MFCD08275364
• PubChem SID: 24845076; 162224307
• PubChem CID: 16211009
• CHEMBL: 561679
• Chemspider ID: 17339079
• Wikipedia Title: Trioctylmethylammonium_bis(trifluoromethylsulfonyl)imide

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.334354
• LogD (pH = 7.4): 5.334354
• Log P: 5.334354
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.095 g/mL at 25 °C
• Refractive Index: n20/D 1.439
• Conductivity: ~0.04 mS/cm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26; S26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: ≥99% (NMR)
• Grade: for electrochemistry; for energy applications
• Impurities: ≤300 ppm water
• Antion Traces: bromide (Br-): ≤20 mg/kg; chloride (Cl-): ≤20 mg/kg; fluoride (F-): ≤20 mg/kg; nitrate (NO3-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• electrochemical window: -2.6-+2.8 V
• Empirical Formula (Hill Notation): C27H54F6N2O4S2

DETAILS

Sigma Aldrich - 724432

Application
Capacitor technology, light-emitting devices, thin-film transistors, optical storage media1,2,3
Packaging
1 g in glass bottle
Protocols & Applications
Ionic Liquids for Energy Storage Applications