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Molecule
5-Chloro-1-Methyl-1H-Imidazole
CAS: 872-49-1 · C4H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 872-49-1
- Molecular Formula
- C4H5ClN2
- Molecular Mass
- 116.55 g/mol
Identifiers
CAS Registry Number
872-49-1
SMILES
Cn1cncc1Cl
InChI Key
NYDGOZPYEABERA-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
Names and Synonyms
- 5-Chloro-1-Methyl-1H-Imidazole Systematic Name
- 1H-Imidazole, 5-chloro-1-methyl- Synonym
- Imidazole, 5-chloro-1-methyl- Synonym
- 5-Chloro-1-methyl-1H-imidazole Synonym
- 5-Chloro-1-methylimidazole Synonym
- 1-Methyl-5-chloroimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.55 g/mol | CAS Common Chemistry |
| 116.55099999999999 g/mol | RDKit | |
| 116.551 g/mol | RDKit | |
| 117.556 g/mol | chempirical lib | |
| Boiling Point | 250-252 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYDGOZPYEABERA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-1-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.0735 | RDKit |
| Molar Refractivity | 28.217999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 116.01412583999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 116.55 g/mol. Edit any field — others recompute live.
