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

• ChemBase ID: 140257
• Molecular Formular: C10H4CuF12O5
• Molecular Mass: 495.6625984
• Monoisotopic Mass: 494.91630937
• SMILES: C(=C(\O[Cu]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Cu]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O
• InChI: InChI=1S/2C5H2F6O2.Cu.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2/q;;+2;/p-2
• InChIKey: SREVICRJIZZXHD-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]cuprio}oxy)pent-3-en-2-one hydrate
• 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]cuprio}oxy)pent-3-en-2-one hydrate
• Synonyms: Copper(II) hexafluoroacetylacetonate hydrate; 双(六氟乙酰丙酮)合铜(II) 水合物

Database IDs

• CAS Number: 155640-85-0
• MDL Number: MFCD00151019
• PubChem SID: 162234501; 24860296
• PubChem CID: 56845342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4422
• LogD (pH = 7.4): 3.4422
• Log P: 3.4422
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 23.751455 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 130-134 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Compostion: Degree of hydration, ≤1
• Linear Formula: Cu(C5HF6O2)2 · xH2O

DETAILS

Sigma Aldrich - 335193

Packaging
5 g in glass bottle