λ1-copper(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate

• ChemBase ID: 303631
• Molecular Formular: C13H13CuF6O2
• Molecular Mass: 378.7775392
• Monoisotopic Mass: 378.01157148
• SMILES: C1C=CCCC=CC1.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.[Cu+]
• Canonical SMILES: C1CC=CCCC=C1.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Cu+]
• InChI: InChI=1S/C8H12.C5H2F6O2.Cu/c1-2-4-6-8-7-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,7-8H,3-6H2;1,12H;/q;;+1/p-1/b2-1-,8-7-;2-1-
• InChIKey: KQWARMCCYOITKR-OJKFPHAYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-copper(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: λ^1-copper(1+) ion 1,5-cyclooctadiene, (Z,Z)- (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• Synonyms: Copper(I) hexafluoroacetylacetonate complex with 1,5-cyclooctadiene; Copper(I) hexafluoro-2,4-pentanedionate 1,5-cyclooctadiene complex; 六氟乙酰丙酮-环辛二烯铜(I) 1,5-环辛二烯复合物

Database IDs

• CAS Number: 86233-74-1
• MDL Number: MFCD00156517

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7387822
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Soluble in THF, hexane
• Apperance: Powder/Aggregate
• Melting Point: 93-100°C
• Boiling Point: 60°C/0.1mm subl.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338