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5-Chloro-1-Methyl-4-Nitroimidazole
CAS: 4897-25-0 | C4H4ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4897-25-0
Molecular Formula:
C4H4ClN3O2
Molecular Mass:
161.55 g/mol
Names and Synonyms:
5-Chloro-1-Methyl-4-Nitroimidazole
1H-Imidazole, 5-chloro-1-methyl-4-nitro-
Imidazole, 5-chloro-1-methyl-4-nitro-
5-Chloro-1-methyl-4-nitro-1H-imidazole
1-Methyl-4-nitro-5-chloroimidazole
5-Chloro-1-methyl-4-nitroimidazole
1-Methyl-5-chloro-4-nitroimidazole
S 50154-9
CMNI
P14
PCMNI
NSC 7852
Identifiers:
SMILES:
Cn1cnc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
Key Properties
Melting Point
147-148 °C
CAS Common Chemistry
Density
1.68 g/cm³
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 | 161.55 g/mol | CAS Common Chemistry |
| 161.548 g/mol | RDKit | |
| 160.999204048 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.682 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1N=CN(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSJUNMSWBBOTQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-methyl-4-nitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.959999999999994 Ų | RDKit |
| LogP | 0.9816999999999998 | RDKit |
| Molar Refractivity | 34.872400000000006 | RDKit |
