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1,2-Dichloro-4-Nitrobenzene
CAS: 99-54-7 | C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-54-7
Molecular Formula:
C6H3Cl2NO2
Molecular Mass:
192.00 g/mol
Names and Synonyms:
1,2-Dichloro-4-Nitrobenzene
Benzene, 1,2-dichloro-4-nitro-
1,2-Dichloro-4-nitrobenzene
3,4-Dichloronitrobenzene
1-Nitro-3,4-dichlorobenzene
NSC 6295
NSC 99806
DCNB
4-Nitro-1,2-dichlorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
Key Properties
Boiling Point
255-256 °C
CAS Common Chemistry
Melting Point
43 °C
CAS Common Chemistry
Density
1.46 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 | 1.46 g/cm³ | CAS Common Chemistry |
| 1.4558 g/cm3 @ Temp: 75 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dichloro-4-nitrobenzene | CAS Common Chemistry |
| Boiling Point | 255-256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NTBYINQTYWZXLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-nitrobenzene | 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 | 2.901600000000001 | RDKit |
| Molar Refractivity | 43.11640000000001 | RDKit |
