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2,5-Cyclohexadiene-1,4-Dione, 2,3,5,6-Tetrahydroxy-, Sodium Salt (1:2)
CAS: 1887-02-1 | C6H4Na2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1887-02-1
Molecular Formula:
C6H4Na2O6
Molecular Mass:
218.07 g/mol
Names and Synonyms:
2,5-Cyclohexadiene-1,4-Dione, 2,3,5,6-Tetrahydroxy-, Sodium Salt (1:2)
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, sodium salt (1:2)
p-Benzoquinone, 2,3,5,6-tetrahydroxy-, disodium salt
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, disodium salt
Sodium, [(dihydroxy-p-benzoquinonylene)dioxy]di-
Tetrahydroxyquinone, disodium salt
Identifiers:
SMILES:
O=C1C(O)=C(O)C(=O)C(O)=C1O.[Na].[Na]
InChI:
InChI=1S/C6H4O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;;
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 | 218.07 g/mol | CAS Common Chemistry |
| 218.072 g/mol | RDKit | |
| 217.980326408 g/mol | RDKit | |
| 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 | RDKit |
