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Molecule
1,3-Dichloro-4,6-Dinitrobenzene
CAS: 3698-83-7 · C6H2Cl2N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3698-83-7
- Molecular Formula
- C6H2Cl2N2O4
- Molecular Mass
- 237.00 g/mol
Identifiers
CAS Registry Number
3698-83-7
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChI Key
ZPXDNSYFDIHPOJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
Names and Synonyms
- 1,3-Dichloro-4,6-Dinitrobenzene Systematic Name
- Benzene, 1,5-dichloro-2,4-dinitro- Synonym
- 1,5-Dichloro-2,4-dinitrobenzene Synonym
- 2,4-Dichloro-1,5-dinitrobenzene Synonym
- 1,3-Dichloro-4,6-dinitrobenzene Synonym
- 4,6-Dichloro-1,3-dinitrobenzene Synonym
- 4,6-Dinitro-1,3-dichlorobenzene Synonym
- NSC 28971 Synonym
- 2,6-Dichloro-3,5-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.00 g/mol | CAS Common Chemistry |
| 236.998 g/mol | RDKit | |
| 236.992 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.939161904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
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MW = 237.00 g/mol. Edit any field — others recompute live.
