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1-Butyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide
CAS: 223437-11-4 | C11H20F6N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223437-11-4
Molecular Formula:
C11H20F6N2O4S2
Molecular Mass:
422.41 g/mol
Names and Synonyms:
1-Butyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide
Pyrrolidinium, 1-butyl-1-methyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1)
Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-, ion(1-), 1-butyl-1-methylpyrrolidinium
N,N-Butylmethylpyrrolidinium trifluoromethanesulfonimide
N,N-Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)imide
1-Butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
N,N-Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)amide
N-Butyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
1-Butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide
N-Butyl-N-methylpyrrolidinium bis(trifluoromethane sulfone)imide
1-Butyl-1-methylpyrrolidinium bistriflimide
1-Butyl-1-methylpyrrolidinium N,N-bis[(trifluoromethyl)sulfonyl]amide
N-Butyl-N-methylpyrrolidinium bistriflimide
1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide
Butylmethylpyrrolidinium bis(trifluoromethylsulfonyl)imide
Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)imide
N-Methyl-N-butyl-pyrrolidinium bis(trifluoromethanesulfonyl)imide
N-Butyl-N-methylpyrrolidinium bis(trifluoromethansulfonyl)imide
N-Butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide
1-Butyl-1-methylpyrrolidinium (trifluoromethanesulfonyl)imide
N-Methyl-N-butylpyrrolidinium bis(trifluoromethylsulfonyl)imide
[Bmpyrr][NTf2]
PYR14-TFSI
N-Butyl-N-methylpyrrolidinium bis(fluoromethanesulfonyl)imide
B 2851
[c4Mpyr][tf2N]
Identifiers:
SMILES:
CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
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
Key Properties
Melting Point
-15 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.41 g/mol | CAS Common Chemistry |
| 422.413 g/mol | RDKit | |
| 422.07686844 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.CCCC[N+]1(C)CCCC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HSLXOARVFIWOQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15 °C | CAS Common Chemistry |
| Name | 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.38 Ų | RDKit |
| LogP | 3.0862000000000016 | RDKit |
| Molar Refractivity | 78.23600000000003 | RDKit |
