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1,3-Dichloro-4,6-Dinitrobenzene
CAS: 3698-83-7 | C6H2Cl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3698-83-7
Molecular Formula:
C6H2Cl2N2O4
Molecular Mass:
237.00 g/mol
Names and Synonyms:
1,3-Dichloro-4,6-Dinitrobenzene
Benzene, 1,5-dichloro-2,4-dinitro-
1,5-Dichloro-2,4-dinitrobenzene
2,4-Dichloro-1,5-dinitrobenzene
1,3-Dichloro-4,6-dinitrobenzene
4,6-Dichloro-1,3-dinitrobenzene
4,6-Dinitro-1,3-dichlorobenzene
NSC 28971
2,6-Dichloro-3,5-dinitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChI:
InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
Key Properties
Melting Point
178 °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 | 237.00 g/mol | CAS Common Chemistry |
| 236.998 g/mol | RDKit | |
| 235.939161904 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=CC1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ZPXDNSYFDIHPOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-4,6-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 | 2.8098 | RDKit |
| Molar Refractivity | 49.77080000000001 | RDKit |
