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Molecule
1-Ethyl-2,3-Dimethylimidazolium Bromide
CAS: 98892-76-3 · C7H13BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98892-76-3
- Molecular Formula
- C7H13BrN2
- Molecular Mass
- 205.10 g/mol
Identifiers
CAS Registry Number
98892-76-3
SMILES
CCn1cc[n+](C)c1C.[Br-]
InChI Key
GITMVCYKHULLDM-UHFFFAOYSA-M
InChI
InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- 1-Ethyl-2,3-Dimethylimidazolium Bromide Systematic Name
- 1H-Imidazolium, 3-ethyl-1,2-dimethyl-, bromide (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-2,3-dimethyl-, bromide Synonym
- 1-Ethyl-2,3-dimethylimidazolium bromide Synonym
- 1,2-Dimethyl-3-ethylimidazolium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.10 g/mol | CAS Common Chemistry |
| 205.099 g/mol | RDKit | |
| 206.107 g/mol | chempirical lib | |
| Canonical SMILES | [Br-].C1=C[N+](=C(N1C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GITMVCYKHULLDM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Ethyl-2,3-dimethylimidazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -2.3550799999999974 | RDKit |
| -2.3551 | RDKit | |
| Molar Refractivity | 36.01899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 204.026210516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 205.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrN2.
