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375395-33-8 molecular structure
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methyltrioctylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

ChemBase ID: 130022
Molecular Formular: C27H54F6N2O4S2
Molecular Mass: 648.8490792
Monoisotopic Mass: 648.34291954
SMILES and InChIs

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

Cite this record

CBID:130022 http://www.chembase.cn/molecule-130022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 5.334354  LogD (pH = 7.4) 5.334354 
Log P 5.334354  Molar Refractivity 132.7345 cm3
Polarizability 48.35746 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 23  Lipinski's Rule of Five false 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.095 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.439 expand Show data source
Conductivity
~0.04 mS/cm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26 expand Show data source
S26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥99% (NMR) expand Show data source
Grade
for electrochemistry expand Show data source
for energy applications expand Show data source
Impurities
≤300 ppm water expand Show data source
Antion Traces
bromide (Br-): ≤20 mg/kg expand Show data source
chloride (Cl-): ≤20 mg/kg expand Show data source
fluoride (F-): ≤20 mg/kg expand Show data source
nitrate (NO3-): ≤10 mg/kg expand Show data source
sulfate (SO42-): ≤10 mg/kg expand Show data source
electrochemical window
-2.6-+2.8 V expand Show data source
Empirical Formula (Hill Notation)
C27H54F6N2O4S2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 724432 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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