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2,4-Dichloro-1-(2-Nitroethenyl)Benzene
CAS: 18984-21-9 | C8H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18984-21-9
Molecular Formula:
C8H5Cl2NO2
Molecular Mass:
218.04 g/mol
Names and Synonyms:
2,4-Dichloro-1-(2-Nitroethenyl)Benzene
Benzene, 2,4-dichloro-1-(2-nitroethenyl)-
Styrene, 2,4-dichloro-β-nitro-
2,4-Dichloro-1-(2-nitroethenyl)benzene
2,4-Dichloro-β-nitrostyrene
NSC 81882
2,4-Dichloro-1-(2-nitrovinyl)benzene
1,3-Dichloro-4-(2-nitroethenyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H
Key Properties
Melting Point
110 °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 |
| 218.039 g/mol | RDKit | |
| 216.96973376 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LIWIJBBAMBDXME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-1-(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 |
