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Molecule
2,5-Cyclohexadiene-1,4-Dione, 2,3,5,6-Tetrahydroxy-, Sodium Salt (1:2)
CAS: 1887-02-1 · C6H4Na2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1887-02-1
- Molecular Formula
- C6H4Na2O6
- Molecular Mass
- 218.07 g/mol
Identifiers
CAS Registry Number
1887-02-1
SMILES
O=C1C(O)=C(O)C(=O)C(O)=C1O.[Na].[Na]
InChI Key
SKKLCGZRLDOAMH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;;
Names and Synonyms
- 2,5-Cyclohexadiene-1,4-Dione, 2,3,5,6-Tetrahydroxy-, Sodium Salt (1:2) Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, sodium salt (1:2) Synonym
- p-Benzoquinone, 2,3,5,6-tetrahydroxy-, disodium salt Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, disodium salt Synonym
- Sodium, [(dihydroxy-p-benzoquinonylene)dioxy]di- Synonym
- Tetrahydroxyquinone, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.07 g/mol | CAS Common Chemistry |
| 218.072 g/mol | RDKit | |
| 220.088 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C(O)=C(O)C(=O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;; | CAS Common Chemistry |
| InChI Key | InChIKey=SKKLCGZRLDOAMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | -0.9682 | RDKit |
| Molar Refractivity | 46.08919999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.980326408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 218.07 g/mol. Edit any field — others recompute live.
