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

• ChemBase ID: 303282
• Molecular Formular: C8H10CuF6O2P
• Molecular Mass: 346.6739802
• Monoisotopic Mass: 345.96185801
• SMILES: CP(C)C.C(=C(\C(F)(F)F)/[O-])/C(=O)C(F)(F)F.[Cu+]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.CP(C)C.[Cu+]
• InChI: InChI=1S/C5H2F6O2.C3H9P.Cu/c6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(2)3;/h1,12H;1-3H3;/q;;+1/p-1/b2-1-
• InChIKey: KKJGRDIHDXJEMV-UAIGNFCESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-copper(1+) ion trimethylphosphane (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: λ^1-copper(1+) ion trimethylphosphine (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• Synonyms: Trimethylphosphine(hexafluoro-2,4-pentanedionato)copper(I); 三甲基膦(六氟乙酰丙酮)铜(I)

Database IDs

• CAS Number: 135707-05-0
• MDL Number: MFCD00145461

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 65°C
• Boiling Point: 33°C/10mm subl.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 3-26-37
• 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+%