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Molecule
3,5-Dichloronitrobenzene
CAS: 618-62-2 · C6H3Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-62-2
- Molecular Formula
- C6H3Cl2NO2
- Molecular Mass
- 192.00 g/mol
Identifiers
CAS Registry Number
618-62-2
SMILES
O=[N+]([O-])c1cc(Cl)cc(Cl)c1
InChI Key
RNABGKOKSBUFHW-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
Names and Synonyms
- 3,5-Dichloronitrobenzene Synonym
- Benzene, 1,3-dichloro-5-nitro- Synonym
- 1,3-Dichloro-5-nitrobenzene Synonym
- 3,5-Dichloro-1-nitrobenzene Synonym
- 3,5-Dichloronitrobenzene Synonym
- NSC 53841 Synonym
- NSC 60642 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.00 g/mol | CAS Common Chemistry |
| 192.001 g/mol | RDKit | |
| 191.995 g/mol | chempirical lib | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.692 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RNABGKOKSBUFHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 3,5-Dichloronitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.9016 | RDKit |
| Molar Refractivity | 43.11640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.954083696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 192.00 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO2.
