tetrasodium tris(peroxol) dicarbonate

• ChemBase ID: 147986
• Molecular Formular: C2H6Na4O12
• Molecular Mass: 314.02092
• Monoisotopic Mass: 313.94500276
• SMILES: C(=O)([O-])[O-].C(=O)([O-])[O-].OO.OO.OO.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[O-].[O-]C(=O)[O-].OO.OO.OO.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2CH2O3.4Na.3H2O2/c2*2-1(3)4;;;;;3*1-2/h2*(H2,2,3,4);;;;;3*1-2H/q;;4*+1;;;/p-4
• InChIKey: MSLRPWGRFCKNIZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium tris(peroxol) dicarbonate
• IUPAC Traditional name: tetrasodium tris(hydrogen peroxide) dicarbonate
• Synonyms: Hydrogen peroxide sodium carbonate adduct; Sodium percarbonate; Hydrogen peroxide-Sodium carbonate adduct; 过氧碳酸钠加合物; 过氧碳酸钠; 过碳酸钠

Database IDs

• CAS Number: 15630-89-4
• EC Number: 239-707-6
• MDL Number: MFCD00043204
• PubChem SID: 24863106; 162242166
• PubChem CID: 159762

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 31.1724 cm^3
• Polarizability: 3.6386902 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: FG0750000
• European Hazard Symbols: Oxidising (O); Irritant (Xi); Harmful (Xn)
• UN Number: 3378; UN1479
• German water hazard class: 1
• Hazard Class: 5.1
• Packing Group: 2; II
• Risk Statements: 8-22-41; 8-41
• Safety Statements: 17-26-39; 17-26-39-60
• TSCA Listed: 是
• GHS Pictograms: GHS03; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H318; H272-H318-H303
• GHS Precautionary statements: P220-P280-P305 + P351 + P338; P221-P210-P220-P280-P305+P351+P338-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3378 5.1/PG 2

Product Information

• Purity: 13-14% active oxygen
• Grade: CP
• Compostion: avail. H2O2, 20-30%
• Linear Formula: Na2CO3·1.5H2O2

DETAILS

Sigma Aldrich - 371432

Packaging
2.5 kg in poly bottle
25, 500 g in poly bottle
Application
Multifunctional reagent for the preparation of optically active 4-hydroxy-2-isoxazolines.1

REFERENCES

• Useful, inexpensive oxidant; reviews: Tetrahedron, 51,6145 (1995); Synthesis, 1325 (1995); J. Chem. Soc., Perkin 1, 471 (2000). Examples: Conversion of nitriles to amides: Synth. Commun., 20, 1445 (1990). Cleavage of ɑ-diketones to acids: Synth. Commun., 23, 1183 (1993). Dakin or Baeyer-Villiger reaction (ultrasound-promoted): Tetrahedron Lett., 33, 865 (1992); or (in combination with TFA): Synthesis, 739 (1991). For an extensive review of the Baeyer-Villiger reaction, see: Org. React., 43, 251 (1993).
• Has been used in the presence of a catalytic amount of Pyridinium dichromate, L15132, or Potassium dichromate, A18722, and a phase-transfer catalyst, for the selective oxidation of secondary alcohols to ketones: Tetrahedron Lett., 35, 1989 (1994); Synth. Commun., 25, 2373 (1995).
• Can be used to generate the powerful oxidant peroxytrifluoroacetic acid from trifluoroacetic anhydride, avoiding the use of hazardous 90% hydrogen peroxide. The in situ generated peracid is useful in promoting the Baeyer-Villiger reaction of difficult substrates: Bull. Korean Chem. Soc., 17, 5 (1996).