2-({[(2-carbonoperoxoylbenzoyloxy)magnesio]oxy}carbonyl)benzene-1-carboperoxoic acid hexahydrate

• ChemBase ID: 148285
• Molecular Formular: C16H22MgO16
• Molecular Mass: 494.64128
• Monoisotopic Mass: 494.07582632
• SMILES: c1ccc(c(c1)C(=O)OO)C(=O)O[Mg]OC(=O)c1ccccc1C(=O)OO.O.O.O.O.O.O
• Canonical SMILES: OOC(=O)c1ccccc1C(=O)O[Mg]OC(=O)c1ccccc1C(=O)OO.O.O.O.O.O.O
• InChI: InChI=1S/2C8H6O5.Mg.6H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)13-12;;;;;;;/h2*1-4,12H,(H,9,10);;6*1H2/q;;+2;;;;;;/p-2
• InChIKey: WWOYCMCZTZTIGU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-carbonoperoxoylbenzoyloxy)magnesio]oxy}carbonyl)benzene-1-carboperoxoic acid hexahydrate
• IUPAC Traditional name: 2-({[(2-carbonoperoxoylbenzoyloxy)magnesio]oxy}carbonyl)benzenecarboperoxoic acid hexahydrate
• Synonyms: MMPP; Magnesium bis(monoperoxyphthalate) hexahydrate; Magnesium bis(monoperoxyphthalate) hexahydrate; Magnesium monoperoxyphthalate hexahydrate; 双(单过氧邻苯二甲酸)镁 六水合物; 双(单过氧邻苯二甲酸)镁 六水合物; 单过氧邻苯二甲酸镁 六水合物

Database IDs

• CAS Number: 84665-66-7
• EC Number: 279-013-0
• MDL Number: MFCD00149614
• PubChem SID: 24885988; 24857092; 162242461
• PubChem CID: 24720980

CALCULATED PROPERTIES

• Acid pKa: 7.231752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1212265
• LogD (pH = 7.4): 2.6532903
• Log P: 3.1292
• Molar Refractivity: 82.5596 cm^3
• Polarizability: 33.88606 Å^3
• Polar Surface Area: 145.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~80% (RT); 80%
• Grade: technical; technical grade
• Linear Formula: (HO2CC6H4CO3)2Mg·6H2O

DETAILS

Sigma Aldrich - 283207

Application
A mild, general oxidizing agent which is a suitable replacement for peroxycarboxylic acids and is capable of effecting many types of general oxidation reactions.5,6,7,8
Reagent for:
• Trans-diaxial hydroxylation under bismuth(III) triflate catalyst1
• Oxidation rections under mild conditions2
• Epoxidation of unsaturated steroids3
• Synthesis of ring-B oxygenated steroids as anticancer agents4
Packaging
100 g in poly bottle

Sigma Aldrich - 69868

Other Notes
Versatile oxidant soluble in water and the lower alcohols.; Oxidations are carried out in homogenous solution (alcohol, aqueous alcohol) or in a two-phase system under PTC (chloroform-water)5,6,7
Packaging
1 kg in poly bottle
50, 250 g in poly bottle
Application
Reagent for:
• Trans-diaxial hydroxylation under bismuth(III) triflate catalyst1
• Oxidation rections under mild conditions2
• Epoxidation of unsaturated steroids3
• Synthesis of ring-B oxygenated steroids as anticancer agents4