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2,4-Dichloronitrobenzene
CAS: 611-06-3 | C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-06-3
Molecular Formula:
C6H3Cl2NO2
Molecular Mass:
192.00 g/mol
Names and Synonyms:
2,4-Dichloronitrobenzene
Benzene, 2,4-dichloro-1-nitro-
2,4-Dichloro-1-nitrobenzene
2,4-Dichloronitrobenzene
1,3-Dichloro-4-nitrobenzene
4-Nitro-1,3-dichlorobenzene
NSC 43196
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
Key Properties
Boiling Point
258.5 °C
CAS Common Chemistry
Melting Point
34 °C
CAS Common Chemistry
Density
1.48 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 |
| 192.00099999999998 g/mol | RDKit | |
| 190.954083696 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4790 g/cm3 @ Temp: 80 °C | CAS Common Chemistry | |
| Boiling Point | 258.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QUIMTLZDMCNYGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | 2,4-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 |
