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2-Chloro-5-Methyl-1,3-Dinitrobenzene
CAS: 5264-65-3 | C7H5ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5264-65-3
Molecular Formula:
C7H5ClN2O4
Molecular Mass:
216.58 g/mol
Names and Synonyms:
2-Chloro-5-Methyl-1,3-Dinitrobenzene
Benzene, 2-chloro-5-methyl-1,3-dinitro-
Toluene, 4-chloro-3,5-dinitro-
2-Chloro-5-methyl-1,3-dinitrobenzene
3,5-Dinitro-4-chlorotoluene
2,6-Dinitro-4-methylchlorobenzene
4-Chloro-3,5-dinitrotoluene
4-Methyl-2,6-dinitrochlorobenzene
1-Chloro-4-methyl-2,6-dinitrobenzene
1-Chloro-2,6-dinitro-4-methylbenzene
NSC 105591
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
Key Properties
Melting Point
115-116 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 216.58 g/mol | CAS Common Chemistry |
| 215.99378432 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1Cl)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMDVARRGYWIJGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-methyl-1,3-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.4648200000000005 | RDKit |
| Molar Refractivity | 49.497800000000005 | RDKit |
