disodium tetraoxocyclohex-1-ene-1,2-bis(olate)

• ChemBase ID: 103517
• Molecular Formular: C6Na2O6
• Molecular Mass: 214.04014
• Monoisotopic Mass: 213.94902628
• SMILES: [Na+].[Na+].[O-]C1=C([O-])C(=O)C(=O)C(=O)C1=O
• Canonical SMILES: [O-]C1=C([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;;/q;2*+1/p-2
• InChIKey: SXWPCWBFJXDMAI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetraoxocyclohex-1-ene-1,2-bis(olate)
• IUPAC Traditional name: dipotassium tetraoxocyclohex-1-ene-1,2-bis(olate); disodium tetraoxocyclohex-1-ene-1,2-bis(olate)
• Synonyms: 1,2-Dihydroxy-3,4,5,6-tetraoxocyclohexene disodium salt; Sodium rhodizonate; Rhodizonic acid disodium salt; Sodium rhodizonate dibasic; 3,4,5,6-Tetraoxocyclohexene-1,2-diol disodium salt; RHODIZONIC ACID; Rhodizonic acid disodium salt; Sodium rhodizonate dibasic; Sodium 3,4,5,6-tetraoxocyclohex-1-ene-1,2-bis(olate); 玫瑰红酸二钠盐; 5,6-二羟基-5-环己烯-1,2,3,4-四酮 二钠盐; 玫棕酸 二钠盐; 玫棕酸钠 二元

Database IDs

• CAS Number: 523-21-7
• EC Number: 208-340-3
• MDL Number: MFCD00001650
• Beilstein Number: 5181379
• Merck Index: 148670
• PubChem SID: 162090981; 24899348
• PubChem CID: 68225

CALCULATED PROPERTIES

• Acid pKa: 2.342358
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6651027
• LogD (pH = 7.4): -3.3806555
• Log P: 0.34240055
• Molar Refractivity: 56.5878 cm^3
• Polarizability: 12.208769 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6Na2O6

DETAILS

MP Biomedicals - 02152023

Disodium Salt
Crystalline
A titration indicator for Ba and SO4.

Sigma Aldrich - R1609

Packaging
5 g in glass bottle

REFERENCES

• Titration indicator for Ba.