Back to Search
1,3-Dichloro-2-(2-Nitroethenyl)Benzene
CAS: 22482-43-5 | C8H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22482-43-5
Molecular Formula:
C8H5Cl2NO2
Molecular Mass:
218.04 g/mol
Names and Synonyms:
1,3-Dichloro-2-(2-Nitroethenyl)Benzene
Benzene, 1,3-dichloro-2-(2-nitroethenyl)-
Styrene, 2,6-dichloro-β-nitro-
1,3-Dichloro-2-(2-nitroethenyl)benzene
2,6-Dichloro-β-nitrostyrene
NSC 122864
1,3-Dichloro-2-(2-nitrovinyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H
Key Properties
Melting Point
63-64 °C
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 | 218.04 g/mol | CAS Common Chemistry |
| 218.03900000000002 g/mol | RDKit | |
| 216.96973376 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=VXNHQIKJDIOBEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-(2-nitroethenyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.240800000000001 | RDKit |
| Molar Refractivity | 52.490400000000015 | RDKit |
