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1-Butyl-3-Methylimidazolium Trifluoromethanesulfonate
CAS: 174899-66-2 | C9H15F3N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174899-66-2
Molecular Formula:
C9H15F3N2O3S
Molecular Mass:
288.29 g/mol
Names and Synonyms:
1-Butyl-3-Methylimidazolium Trifluoromethanesulfonate
1H-Imidazolium, 3-butyl-1-methyl-, 1,1,1-trifluoromethanesulfonate (1:1)
1H-Imidazolium, 1-butyl-3-methyl-, salt with trifluoromethanesulfonic acid (1:1)
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
1-Butyl-3-methylimidazolium triflate
1-n-Butyl-3-methylimidazolium triflate
1-Butyl-3-methyl-1H-imidazolium salt with trifluoromethanesulfonic acid (1:1)
1-Butyl-3-methyl-1H-imidazolium trifluoromethanesulfonate
3-Butyl-1-methylimidazolium triflate
Bmim triflate
B 2337
1-Methyl-3-butylimidazolium trifluoromethylsulfonate
1-Methyl-3-butylimidazolium trifluoromethanesulfonate
[MIM][OTf]
Butylmethylimidazolium trifluoromethanesulfonate
1-Butyl-3-methylimidazolium trifluoromethanesulfonate(1-)
1-Butyl-3-methylimidazolium trifluoromethansulfonate
1-Butyl-3-methylimidazolium trifluoromethanesufonate
Identifiers:
SMILES:
CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChI:
InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
Key Properties
Melting Point
16.4 °C
CAS Common Chemistry
Density
1.30 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 | 288.29 g/mol | CAS Common Chemistry |
| 288.29099999999994 g/mol | RDKit | |
| 288.075548 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3013 g/cm3 @ Temp: 22.5-22.7 °C; Press: 800 Torr | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRZPYEHDSAQGAS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 16.4 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.01 Ų | RDKit |
| LogP | 1.1641000000000001 | RDKit |
| Molar Refractivity | 56.26820000000003 | RDKit |
