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Sodium Rhodizonate
CAS: 523-21-7 | C6H2Na2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
523-21-7
Molecular Formula:
C6H2Na2O6
Molecular Mass:
216.06 g/mol
Names and Synonyms:
Sodium Rhodizonate
5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, sodium salt (1:2)
5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, disodium salt
Sodium, [(3,4,5,6-tetraoxo-1-cyclohexen-1,2-ylene)dioxy]di-
Rhodizonic acid, disodium deriv.
Sodium rhodizonate
Sodium, [(3,4,5,6-tetraoxo-1-cyclohexene-1,2-diyl)bis(oxy)]di-
Disodium rhodizonate
Disodium rhodizonate (Na2C6O6)
Identifiers:
SMILES:
O=c1c(O)c(O)c(=O)c(=O)c1=O.[Na].[Na]
InChI:
InChI=1S/C6H2O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;;
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 | 216.06 g/mol | CAS Common Chemistry |
| 216.05599999999998 g/mol | RDKit | |
| 215.964676344 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1C(=O)C(=O)C(O)=C(O)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;; | CAS Common Chemistry |
| InChI Key | InChIKey=UYVDBJBSAPKNAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium rhodizonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.73999999999998 Ų | RDKit |
| LogP | -3.3474000000000004 | RDKit |
| Molar Refractivity | 48.73159999999999 | RDKit |
