6,6,7,7,8,8,8-heptafluoro-5-({[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]cuprio}oxy)-2,2-dimethyloct-4-en-3-one

• ChemBase ID: 144842
• Molecular Formular: C20H20CuF14O4
• Molecular Mass: 653.8940448
• Monoisotopic Mass: 653.0434017
• SMILES: CC(C(=O)/C=C(\O[Cu]O/C(=C/C(=O)C(C)(C)C)/C(F)(F)C(F)(F)C(F)(F)F)/C(F)(F)C(F)(F)C(F)(F)F)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C(C(F)(F)F)(F)F)(F)F)/O[Cu]O/C(=C\C(=O)C(C)(C)C)/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/2C10H11F7O2.Cu/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,19H,1-3H3;/q;;+2/p-2
• InChIKey: OXBBKSQDOOZZFZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,7,7,8,8,8-heptafluoro-5-({[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]cuprio}oxy)-2,2-dimethyloct-4-en-3-one
• IUPAC Traditional name: 6,6,7,7,8,8,8-heptafluoro-5-({[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]cuprio}oxy)-2,2-dimethyloct-4-en-3-one
• Synonyms: Cu(FOD)2; Copper(II) (6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); Copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); (6,6,7,7,8,8,8,-七氟-2,2-二甲基-3,5-辛二酮酸)铜(II); 双(6,6,7,7,8,8,8,-七氟-2,2-二甲基-3,5-辛二酮酸)铜

Database IDs

• CAS Number: 80289-21-0
• MDL Number: MFCD00156516
• PubChem SID: 162239054; 24878556
• PubChem CID: 71311127

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.269
• LogD (pH = 7.4): 8.269
• Log P: 8.269
• Molar Refractivity: 102.3296 cm^3
• Polarizability: 40.750385 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 59-61 °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: ≥99.99% trace metals basis
• Linear Formula: Cu(OCC(CH3)3CHCOCF2CF2CF3)2

DETAILS

Sigma Aldrich - 541761

General description
Atomic number of base material: 29 Copper
Packaging
1, 5 g in glass bottle