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Molecule
5-Chloro-1H-Imidazole
CAS: 15965-31-8 · C3H3ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15965-31-8
- Molecular Formula
- C3H3ClN2
- Molecular Mass
- 102.52 g/mol
Identifiers
CAS Registry Number
15965-31-8
SMILES
Clc1cnc[nH]1
InChI Key
BQRBAXFOPZRMCU-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
Names and Synonyms
- 5-Chloro-1H-Imidazole Synonym
- 1H-Imidazole, 5-chloro- Synonym
- Imidazole, 4-chloro- Synonym
- 1H-Imidazole, 4-chloro- Synonym
- 5-Chloro-1H-imidazole Synonym
- 5-Chloroimidazole Synonym
- 4-Chloroimidazole Synonym
- NSC 222413 Synonym
- 4-Chloro-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.52 g/mol | CAS Common Chemistry |
| 102.52399999999999 g/mol | RDKit | |
| 102.524 g/mol | RDKit | |
| 102.521 g/mol | chempirical lib | |
| Name | 5-Chloro-1H-imidazole | CAS Common Chemistry |
| Canonical SMILES | ClC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BQRBAXFOPZRMCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | 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 | 1.0631 | RDKit |
| Molar Refractivity | 23.5977 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 101.99847577599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 102.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3ClN2.
