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3,5-Dichloronitrobenzene
CAS: 618-62-2 | C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-62-2
Molecular Formula:
C6H3Cl2NO2
Molecular Mass:
192.00 g/mol
Names and Synonyms:
3,5-Dichloronitrobenzene
Benzene, 1,3-dichloro-5-nitro-
1,3-Dichloro-5-nitrobenzene
3,5-Dichloro-1-nitrobenzene
3,5-Dichloronitrobenzene
NSC 53841
NSC 60642
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
Key Properties
Melting Point
64.5 °C
CAS Common Chemistry
Density
1.69 g/cm³
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 | 192.00 g/mol | CAS Common Chemistry |
| 192.001 g/mol | RDKit | |
| 190.954083696 g/mol | RDKit | |
| 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 | RDKit |
