Back to Search
1,3-Dichloro-2-Nitrobenzene
CAS: 601-88-7 | C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
601-88-7
Molecular Formula:
C6H3Cl2NO2
Molecular Mass:
192.00 g/mol
Names and Synonyms:
1,3-Dichloro-2-Nitrobenzene
Benzene, 1,3-dichloro-2-nitro-
1,3-Dichloro-2-nitrobenzene
2,6-Dichloronitrobenzene
2,6-Dichloro-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)cccc1Cl
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
Key Properties
Boiling Point
130 °C @ Press: 8.3 Torr
CAS Common Chemistry
Melting Point
72.5 °C
CAS Common Chemistry
Density
1.60 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 | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dichloro-2-nitrobenzene | CAS Common Chemistry |
| Boiling Point | 130 °C @ Press: 8.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VITSNECNFNNVQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-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 | 2.9016 | RDKit |
| Molar Refractivity | 43.11640000000001 | RDKit |
