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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 Weight:
116.55099999999999 g/mol
Names and Synonyms:
5-Chloro-1-Methyl-1H-Imidazole
1-Methyl-5-chloroimidazole
5-Chloro-1-methylimidazole
5-Chloro-1-methyl-1H-imidazole
Imidazole, 5-chloro-1-methyl-
1H-Imidazole, 5-chloro-1-methyl-
Identifiers:
SMILES:
Cn1cncc1Cl
InChI:
InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.55 g/mol | Legacy Database |
| cas-boiling-point | 250-252 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CN=CN1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NYDGOZPYEABERA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-1-methyl-1H-imidazole None | Legacy Database |
| LogP | 1.0735 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.55099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01412583999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.217999999999993 | RDKit |
