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2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone
CAS: 84-58-2 | C8Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-58-2
Molecular Formula:
C8Cl2N2O2
Molecular Mass:
227.01 g/mol
Names and Synonyms:
2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone
1,4-Cyclohexadiene-1,2-dicarbonitrile, 4,5-dichloro-3,6-dioxo-
4,5-Dichloro-3,6-dioxo-1,4-cyclohexadiene-1,2-dicarbonitrile
DDQ (oxidizing agent)
2,3-Dichloro-5,6-dicyanoquinone
2,3-Dichloro-5,6-dicyanobenzoquinone
2,3-Dichloro-5,6-dicyano-p-quinone
2,3-Dichloro-5,6-dicyano-p-benzoquinone
4,5-Dichloro-3,6-dioxo-1,2-benzenedicarbonitrile
Dichlorodicyanoquinone
Dichlorodicyanobenzoquinone
2,3-Dicyano-5,6-dichloro-1,4-benzoquinone
5,6-Dicyano-2,3-dichloro-p-benzoquinone
1,2-Dichloro-4,5-dicyano-p-benzoquinone
Dichlorodicyano-p-benzoquinone
2,3-Dicyano-5,6-dichlorobenzoquinone
2,3-Chloro-5,6-dicyanoquinone
2,3-Dichlorodicyano-p-benzoquinone
DDQ
2,3-Dichloro-5,6-cyano-1,4-benzoquinone
Dicyanodichloroquinone
5,6-Dichloro-2,3-dicyano-p-benzoquinone
2,3-Dichloro-5,6-dicyano-1,4-benzoquinone
NSC 401087
Dichloro-5,6-dicyano-1,4-benzoquinone
Identifiers:
SMILES:
N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
InChI:
InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13
Key Properties
Melting Point
214.5 °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 | 227.01 g/mol | CAS Common Chemistry |
| 227.00599999999997 g/mol | RDKit | |
| 225.9336826 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.998 | RDKit |
