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Molecule
2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone
CAS: 84-58-2 · C8Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-58-2
- Molecular Formula
- C8Cl2N2O2
- Molecular Mass
- 227.01 g/mol
Identifiers
CAS Registry Number
84-58-2
SMILES
N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
InChI Key
HZNVUJQVZSTENZ-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13
Names and Synonyms
- 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone Synonym
- 1,4-Cyclohexadiene-1,2-dicarbonitrile, 4,5-dichloro-3,6-dioxo- Synonym
- 4,5-Dichloro-3,6-dioxo-1,4-cyclohexadiene-1,2-dicarbonitrile Synonym
- DDQ (oxidizing agent) Synonym
- 2,3-Dichloro-5,6-dicyanoquinone Synonym
- 2,3-Dichloro-5,6-dicyanobenzoquinone Synonym
- 2,3-Dichloro-5,6-dicyano-p-quinone Synonym
- 2,3-Dichloro-5,6-dicyano-p-benzoquinone Synonym
- 4,5-Dichloro-3,6-dioxo-1,2-benzenedicarbonitrile Synonym
- Dichlorodicyanoquinone Synonym
- Dichlorodicyanobenzoquinone Synonym
- 2,3-Dicyano-5,6-dichloro-1,4-benzoquinone Synonym
- 5,6-Dicyano-2,3-dichloro-p-benzoquinone Synonym
- 1,2-Dichloro-4,5-dicyano-p-benzoquinone Synonym
- Dichlorodicyano-p-benzoquinone Synonym
- 2,3-Dicyano-5,6-dichlorobenzoquinone Synonym
- 2,3-Chloro-5,6-dicyanoquinone Synonym
- 2,3-Dichlorodicyano-p-benzoquinone Synonym
- DDQ Synonym
- 2,3-Dichloro-5,6-cyano-1,4-benzoquinone Synonym
- Dicyanodichloroquinone Synonym
- 5,6-Dichloro-2,3-dicyano-p-benzoquinone Synonym
- 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone Synonym
- NSC 401087 Synonym
- Dichloro-5,6-dicyano-1,4-benzoquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.01 g/mol | CAS Common Chemistry |
| 227.00599999999997 g/mol | RDKit | |
| 227.006 g/mol | RDKit | |
| 227.0 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3-Dichloro-5,6-dicyano-1,4-benzoquinone | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(=O)C(Cl)=C(Cl)C(=O)C1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13 | CAS Common Chemistry |
| InChI Key | InChIKey=HZNVUJQVZSTENZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214.5 °C | CAS Common Chemistry |
| Name | 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.72 Ų | RDKit |
| LogP | 1.1711599999999998 | RDKit |
| 1.1712 | RDKit | |
| Molar Refractivity | 46.998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.9336826 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 227.01 g/mol. Edit any field — others recompute live.
