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2-Chloro-4-Nitroimidazole
CAS: 57531-37-0 | C3H2ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57531-37-0
Molecular Formula:
C3H2ClN3O2
Molecular Weight:
147.52100000000002 g/mol
Names and Synonyms:
2-Chloro-4-Nitroimidazole
2-Chloro-4-nitro-1H-imidazole
2-Chloro-4(5)-nitroimidazole
P21
2-Chloro-4-nitroimidazole
2-Chloro-5-nitro-1H-imidazole
1H-Imidazole, 2-chloro-4-nitro-
1H-Imidazole, 2-chloro-5-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(Cl)[nH]1
InChI:
InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.52100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.983553984 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 71.82 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9712999999999998 | RDKit |
| molecular_mass | 147.52 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CN=C(Cl)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=BOJZBRDIZUHTCE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216-217 °C None | Legacy Database |
| cas-name | 2-Chloro-4-nitroimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.2521 | RDKit |
