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Imidazolium Chloride
CAS: 1467-16-9 | C3H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1467-16-9
Molecular Formula:
C3H5ClN2
Molecular Mass:
104.54 g/mol
Names and Synonyms:
Imidazolium Chloride
1H-Imidazole, hydrochloride (1:1)
Imidazole, monohydrochloride
1H-Imidazole, monohydrochloride
Imidazole hydrochloride
Imidazolium chloride
Identifiers:
SMILES:
Cl.c1c[nH]cn1
InChI:
InChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H
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 | 104.54 g/mol | CAS Common Chemistry |
| 104.01412583999999 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=JDIIGWSSTNUWGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidazolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 0.8315 | RDKit |
| Molar Refractivity | 25.8357 | RDKit |
