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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 Mass:
147.52 g/mol
Names and Synonyms:
2-Chloro-4-Nitroimidazole
1H-Imidazole, 2-chloro-5-nitro-
1H-Imidazole, 2-chloro-4-nitro-
2-Chloro-5-nitro-1H-imidazole
2-Chloro-4-nitroimidazole
P21
2-Chloro-4(5)-nitroimidazole
2-Chloro-4-nitro-1H-imidazole
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)
Key Properties
Melting Point
216-217 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.52 g/mol | CAS Common Chemistry |
| 147.52100000000002 g/mol | RDKit | |
| 146.983553984 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BOJZBRDIZUHTCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-nitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 0.9712999999999998 | RDKit |
| Molar Refractivity | 30.2521 | RDKit |
