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Molecule
2,6-Dichloro-1,4-Benzoquinone
CAS: 697-91-6 · C6H2Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-91-6
- Molecular Formula
- C6H2Cl2O2
- Molecular Mass
- 176.99 g/mol
Identifiers
CAS Registry Number
697-91-6
SMILES
O=C1C=C(Cl)C(=O)C(Cl)=C1
InChI Key
JCARTGJGWCGSSU-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
Names and Synonyms
- 2,6-Dichloro-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2,6-dichloro- Synonym
- p-Benzoquinone, 2,6-dichloro- Synonym
- Quinone, 2,6-dichloro- Synonym
- 2,6-Dichloro-2,5-cyclohexadiene-1,4-dione Synonym
- 2,6-Dichloro-p-benzoquinone Synonym
- 2,6-Dichlorobenzoquinone Synonym
- 2,6-Dichloro-1,4-benzoquinone Synonym
- 2,6-Dichloroquinone Synonym
- NSC 6211 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.99 g/mol | CAS Common Chemistry |
| 176.98600000000002 g/mol | RDKit | |
| 176.986 g/mol | RDKit | |
| 176.98 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(Cl)C(=O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JCARTGJGWCGSSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.3836 | RDKit |
| Molar Refractivity | 37.886 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.943184664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
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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 = 176.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl2O2.
