ethyl 4,4,4-trifluoro-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate

• ChemBase ID: 146340
• Molecular Formular: C24H20F3O3P
• Molecular Mass: 444.3827706
• Monoisotopic Mass: 444.11021579
• SMILES: CCOC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C24H20F3O3P/c1-2-30-23(29)21(22(28)24(25,26)27)31(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
• InChIKey: SJRZIGQAQSIDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-oxo-2-(triphenyl-λ^5-phosphanylidene)butanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-oxo-2-(triphenyl-λ^5-phosphanylidene)butanoate
• Synonyms: Ethyl 4,4,4-trifluoro-2-(triphenylphosphoranylidene)acetoacetate; 4,4,4-三氟-2-(三苯基正膦亚基)乙酰乙酸乙酯

Database IDs

• CAS Number: 83961-56-2
• MDL Number: MFCD00192168
• PubChem SID: 162240538; 24864729
• PubChem CID: 5068679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.4238
• LogD (pH = 7.4): 8.4238
• Log P: 8.4238
• Molar Refractivity: 114.0436 cm^3
• Polarizability: 43.476826 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-130 °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: CF3COC[=P(C6H5)3]CO2C2H5

DETAILS

Sigma Aldrich - 398217

Packaging
5 g in glass bottle
Application

• Catalyst for preparation of solvent and aqueous-borne polyolefin coatings obtained by catalytic polymerization1
• Used as ligand in synthesis nickel phosphanylenolate complex-catalyzed ethylene oligomerization and polymerization reactions2