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Molecule
2,4-Dichloro-1-(2-Nitroethenyl)Benzene
CAS: 18984-21-9 · C8H5Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18984-21-9
- Molecular Formula
- C8H5Cl2NO2
- Molecular Mass
- 218.04 g/mol
Identifiers
CAS Registry Number
18984-21-9
SMILES
O=[N+]([O-])C=Cc1ccc(Cl)cc1Cl
InChI Key
LIWIJBBAMBDXME-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H
Names and Synonyms
- 2,4-Dichloro-1-(2-Nitroethenyl)Benzene Systematic Name
- Benzene, 2,4-dichloro-1-(2-nitroethenyl)- Synonym
- Styrene, 2,4-dichloro-β-nitro- Synonym
- 2,4-Dichloro-1-(2-nitroethenyl)benzene Synonym
- 2,4-Dichloro-β-nitrostyrene Synonym
- NSC 81882 Synonym
- 2,4-Dichloro-1-(2-nitrovinyl)benzene Synonym
- 1,3-Dichloro-4-(2-nitroethenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.04 g/mol | CAS Common Chemistry |
| 218.039 g/mol | RDKit | |
| 218.033 g/mol | chempirical lib | |
| 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 |
| 3.2408 | RDKit | |
| Molar Refractivity | 52.490400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.96973376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 218.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl2NO2.
