disodium tetrahydroxy-1,2,4,5,3,6-tetraoxadiborinane-3,6-diuide hexahydrate

• ChemBase ID: 295151
• Molecular Formular: B2H16Na2O14
• Molecular Mass: 307.72018
• Monoisotopic Mass: 308.05215455
• SMILES: [B-]1(OO[B-](OO1)(O)O)(O)O.[Na+].[Na+].O.O.O.O.O.O
• Canonical SMILES: O[B-]1(O)OO[B-](OO1)(O)O.O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1
• InChIKey: MCYPYXIRGFEFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetrahydroxy-1,2,4,5,3,6-tetraoxadiborinane-3,6-diuide hexahydrate
• IUPAC Traditional name: disodium hexahydrate perborate
• Synonyms: Sodium perborate tetrahydrate; 过硼酸钠四水合物

Database IDs

• CAS Number: 10486-00-7
• EC Number: 239-172-9
• MDL Number: MFCD00149231
• Merck Index: 148652
• PubChem SID: 180680682
• PubChem CID: 5460516

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.06
• LogD (pH = 7.4): -6.06
• Log P: -6.06
• Molar Refractivity: 15.6592 cm^3
• Polarizability: 10.538063 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C dec.
• Density: 1.73

Safety Information

• Storage Warning: Hygroscopic
• RTECS: SC7350000
• European Hazard Symbols: Toxic (T)
• Risk Statements: 61-62-37-41
• Safety Statements: 53-45-47
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Hazard statements: H360-H318-H302-H335
• GHS Precautionary statements: P261-P280-P281-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• In combination with triflic acid for hydroxylation of aromatics: Synlett, 39 (1991).
• In combination with acetic anhydride, cyclic acetals are cleaved to their respective esters: Synlett., 329 (1995).
• For phase-transfer oxidation of alcohols to ketones, catalyzed by Chromium(VI) oxide, 12522, see: Synth. Commun., 21, 575 (1991).
• For a brief feature on uses in synthesis, see: Synlett, 2513 (2006).
• Useful, inexpensive oxidant. Reviews: Chemtech, 566 (1991); Tetrahedron, 51, 6145 (1995); Synthesis, 1325 (1995); J. Chem. Soc., Perkin 1, 471 (2000). Examples: Oxidation of secondary alcohols to ketones, and ɑ-hydroxy acids to keto acids: Synthesis, 765 (1989). Mild epoxidation of ɑ?-unsaturated ketones: Synth. Commun., 19, 3579 (1989); Tetrahedron Lett., 36, 663 (1995). Partial hydrolysis of nitriles to amides: Tetrahedron, 45, 3299 (1989); Synth. Commun., 20, 563 (1990). Oxidation (in AcOH) of sulfides to sulfoxides or sulfones, arylamines to nitro compounds, and Baeyer-Villiger oxidation of ketones to esters: Tetrahedron, 43, 1753 (1987). Oxidation (in AcOH) of aromatic aldehydes to acids: Tetrahedron, 45, 3299 (1989); or oximes to nitro compounds: Synlett, 337 (1992). Oxidative conversion of organoboranes to alcohols: Org. Synth. Coll., 9, 522 (1998).