manganese(3+) ion triacetate dihydrate

• ChemBase ID: 287316
• Molecular Formular: C6H13MnO8
• Molecular Mass: 268.100669
• Monoisotopic Mass: 267.99908748
• SMILES: O=C([O-])C.[Mn+3].[O-]C(=O)C.[O-]C(=O)C.O.O
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.O.O.[Mn+3]
• InChI: InChI=1S/3C2H4O2.Mn.2H2O/c3*1-2(3)4;;;/h3*1H3,(H,3,4);;2*1H2/q;;;+3;;/p-3
• InChIKey: ONJSLAKTVIZUQS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(3+) ion triacetate dihydrate
• IUPAC Traditional name: manganese(3+) ion triacetate dihydrate
• Synonyms: Manganese(III) acetate hydrate; Triacetoxymanganese dihydrate; 乙酸锰(III)水合物

Database IDs

• CAS Number: 19513-05-4
• EC Number: 213-602-5
• MDL Number: MFCD00150022
• PubChem SID: 180672847
• PubChem CID: 12416832

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Density: 1.59

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%

REFERENCES

• Selective oxidizing agent in a variety of applications, usually involving free-radical mechanisms (compare Lead(IV) acetate, A15551). For brief reviews, see: J. Prakt. Chem./ Chem. Ztg., 339, 488 (1997); Synlett, 835 (2002). Examples:
• Acetoxylation of benzylic or allylic C-H bonds: Chem. Commun., 507 (1970); J. Chem. Soc. (C), 2355 (1971); J. Org. Chem., 45, 3906 (1980); methylene groups ɑ- to a conjugated ketone can also be acetoxylated: Tetrahedron Lett., 25, 5839 (1984); Synthesis, 1119 (1990). For an improved procedure for the acetoxylation of enones in acetic acid, see: Tetrahedron, 60, 3427 (2004). Arylation of active methylene compounds: J. Org. Chem., 54, 2703, 2713 (1989). Reaction of olefins with carboxylic acids to give -lactones: J. Am. Chem. Soc., 96, 7977 (1974); J. Am. Chem. Soc., 106, 5384 (1984). Reaction with cyanoacetic or malonic acids gives the appropriate ɑ-substituted -lactones: Tetrahedron Lett., 26, 4291 (1985). For a review of Mn(III)-mediated reactions of unsaturated systems, see: Synthesis, 833 (1993). See also Diethyl allylmalonate, L02286. For a review of Mn(III)-based oxidative free-radical cyclizations, see: Chem. Rev., 96, 339 (1996).
• With arylboronic acids the corresponding radicals are generated, which can couple with aromatic or heteroaromatic (furan, thiophene) solvents to give biaryls and heterobiaryls in good yields. Various sensitive functional groups are tolerated: J. Org. Chem., 68, 578 (2003).