copper(2+) ion bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) hydrate

• ChemBase ID: 94636
• Molecular Formular: C10H4CuF12O5
• Molecular Mass: 495.6625984
• Monoisotopic Mass: 494.91630937
• SMILES: FC(C(=O)/C=C(\[O-])/C(F)(F)F)(F)F.O.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Cu+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.[Cu+2]
• 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: copper(2+) ion bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) hydrate; copper(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) hydrate
• IUPAC Traditional name: copper(2+) bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) hydrate; copper(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) hydrate
• Synonyms: Copper(II) hexafluoroacetylacetonate hydrate 97%; Bis(1,1,1,5,5,5-hexafluoroacetylacetonato)copper(II) hydrate; Copper(II) hexafluoroacetylacetonate hydrate; Copper(II) hexafluoro-2,4-pentanedionate hydrate; 双(六氟乙酰丙酮)铜(II)水合物

Database IDs

• CAS Number: 155640-85-0; 14781-45-4
• EC Number: 238-850-1
• MDL Number: MFCD00151019
• PubChem SID: 162081290
• PubChem CID: 15860928

CALCULATED PROPERTIES

• Acid pKa: 3.7387822
• H Acceptors: 2
• 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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C; ca 100°C
• Boiling Point: 220°C

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%