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

• ChemBase ID: 150158
• Molecular Formular: C10H8CuF6O4
• Molecular Mass: 369.7045392
• Monoisotopic Mass: 368.96227556
• SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Cu]O/C(=C/C(=O)C(F)(F)F)/C
• Canonical SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Cu]O/C(=C/C(=O)C(F)(F)F)/C
• InChI: InChI=1S/2C5H5F3O2.Cu/c2*1-3(9)2-4(10)5(6,7)8;/h2*2,9H,1H3;/q;;+2/p-2
• InChIKey: AVPIDDUYDBZFGY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-2,4-pentanedione copper(II) derivative; Copper(II) trifluoroacetylacetonate; 1,1,1-三氟-2,4-戊二酮 铜(II) 衍生物; 三氟乙酰丙酮化铜

Database IDs

• CAS Number: 14324-82-4
• EC Number: 238-271-4
• MDL Number: MFCD00042511
• PubChem SID: 162244319; 24846553
• PubChem CID: 71311445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1772
• LogD (pH = 7.4): 2.1772
• Log P: 2.1772
• Molar Refractivity: 56.8702 cm^3
• Polarizability: 23.251682 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 198-199 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: Cu(C5H4F3O2)2

DETAILS

Sigma Aldrich - 101826

Packaging
5 g in glass bottle