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1,3,5-Trichloro-2,4-Dinitrobenzene
CAS: 6284-83-9 | C6HCl3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6284-83-9
Molecular Formula:
C6HCl3N2O4
Molecular Mass:
271.44 g/mol
Names and Synonyms:
1,3,5-Trichloro-2,4-Dinitrobenzene
Benzene, 1,3,5-trichloro-2,4-dinitro-
1,3,5-Trichloro-2,4-dinitrobenzene
1,3-Dinitro-2,4,6-trichlorobenzene
2,4,6-Trichloro-1,3-dinitrobenzene
2,4-Dinitro-1,3,5-trichlorobenzene
NSC 5279
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H
Key Properties
Melting Point
129.5 °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
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 | 271.44 g/mol | CAS Common Chemistry |
| 271.443 g/mol | RDKit | |
| 269.90018955200003 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(Cl)C=C(Cl)C(=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BPMOJGOPWSCNHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trichloro-2,4-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.4632000000000005 | RDKit |
| Molar Refractivity | 54.7808 | RDKit |
