Description

(Triphenylphosphonio)difluoroacetate (CAS No. 1449521-05-4) is a high-purity organophosphorus compound with the molecular formula C₂₀H₁₅F₂O₂P. This specialized chemical, also known by its IUPAC name 2,2-difluoro-2-triphenylphosphaniumylacetate, is a valuable reagent for synthetic and catalytic applications in advanced organic chemistry. The compound features a unique combination of a triphenylphosphonium cation and a difluoroacetate anion, enabling its use as a versatile building block in nucleophilic fluorination reactions and as a precursor for phosphonium ylide chemistry. With a molecular weight of 356.30 g/mol, this crystalline solid is supplied with detailed analytical characterization including ¹H NMR, ¹³C NMR, and ¹⁹F NMR spectra to ensure quality and consistency. Suitable for use in anhydrous reactions, it is packaged under inert atmosphere to maintain stability and purity for demanding research applications.

Properties

• CAS Number: 1449521-05-4
• Complexity: 400
• IUPAC Name: 2,2-difluoro-2-triphenylphosphaniumyl-acetate
• InChI: InChI=1S/C20H15F2O2P/c21-20(22,19(23)24)25(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
• InChI Key: STIBMNDFQNRAQX-UHFFFAOYSA-N
• Exact Mass: 356.07777304
• Molecular Formula: C20H15F2O2P
• Molecular Weight: 356.3
• SMILES: C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C(C(=O)[O-])(F)F
• Topological: 40.1
• Monoisotopic Mass: 356.07777304
• Synonyms: (Triphenylphosphonio)difluoroacetate, 1449521-05-4, 2,2-Difluoro-2-(triphenylphosphonio)acetate, 2,2-difluoro-2-triphenylphosphaniumylacetate, MFCD28359690, SCHEMBL18695610, C20H15F2O2P, STIBMNDFQNRAQX-UHFFFAOYSA-N, ZB0251, AKOS037645045, AS-56428, SY072970, CS-0156595, 2,2-difluoro-2-(triphenylphosphaniumyl)acetate, A50070

Application

(Triphenylphosphonio)difluoroacetate serves as a key intermediate in the synthesis of fluorinated organic compounds, particularly in pharmaceutical research where selective fluorination is required. The compound’s unique structure makes it valuable for studying phosphonium ylide reactions and developing new fluorination methodologies. Researchers utilize this reagent in catalytic systems for C-F bond formation and as a precursor for generating difluorocarbene species under mild conditions.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.