1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]manganio}oxy)pent-3-en-2-one trihydrate

• ChemBase ID: 147953
• Molecular Formular: C10H8F12MnO7
• Molecular Mass: 523.0852074
• Monoisotopic Mass: 522.94588634
• SMILES: C(=C(\O[Mn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O.O.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Mn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O.O.O
• InChI: InChI=1S/2C5H2F6O2.Mn.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*1,12H;;3*1H2/q;;+2;;;/p-2
• InChIKey: HCBXOKXXLBXGQE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]manganio}oxy)pent-3-en-2-one trihydrate
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]manganio}oxy)pent-3-en-2-one trihydrate
• Synonyms: Manganese(II) hexafluoroacetylacetonate trihydrate; 双(六氟乙酰丙酮)合锰(II) 三水合物

Database IDs

• CAS Number: 123334-26-9
• MDL Number: MFCD00150654
• PubChem SID: 24860800; 162242134
• PubChem CID: 71311317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7422
• LogD (pH = 7.4): 3.7422
• Log P: 3.7422
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 23.396788 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: Mn(C5HF6O2)2 · 3H2O

DETAILS

Sigma Aldrich - 340340

Packaging
5 g in glass bottle