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Molecule
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
Identifiers
CAS Registry Number
1467-16-9
SMILES
Cl.c1c[nH]cn1
InChI Key
JDIIGWSSTNUWGK-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H
Names and Synonyms
- Imidazolium Chloride Synonym
- 1H-Imidazole, hydrochloride (1:1) Synonym
- Imidazole, monohydrochloride Synonym
- 1H-Imidazole, monohydrochloride Synonym
- Imidazole hydrochloride Synonym
- Imidazolium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.54 g/mol | CAS Common Chemistry |
| 105.545 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 104.01412583999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 104.54 g/mol. Edit any field — others recompute live.
