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1-Ethyl-3-Methylimidazolium Bromide
CAS: 65039-08-9 | C6H11BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65039-08-9
Molecular Formula:
C6H11BrN2
Molecular Mass:
191.07 g/mol
Names and Synonyms:
1-Ethyl-3-Methylimidazolium Bromide
1H-Imidazolium, 3-ethyl-1-methyl-, bromide (1:1)
1H-Imidazolium, 1-ethyl-3-methyl-, bromide
1-Ethyl-3-methylimidazolium bromide
1-Methyl-3-ethylimidazolium bromide
1-Ethyl-3-methyl-1H-imidazolium bromide
3-Ethyl-1-methyl-3H-imidazol-1-ium bromide
3-Ethyl-1-methylimidazolium bromide
1-Ethyl-3-methylmidazolium bromide
[C2Mim+][Br-]
1-Ethyl-3-methyl-1H-imidazol-3-ium bromide
Identifiers:
SMILES:
CCn1cc[n+](C)c1.[Br-]
InChI:
InChI=1S/C6H11N2.BrH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
76.9 °C
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 | 191.07 g/mol | CAS Common Chemistry |
| 191.072 g/mol | RDKit | |
| 190.010560452 g/mol | RDKit | |
| Canonical SMILES | [Br-].C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.BrH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWQYPLXGJIXMMV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 76.9 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | -2.663499999999998 | RDKit |
| Molar Refractivity | 31.281999999999986 | RDKit |
