Description

Ethyl (pentafluorobenzoyl)acetate (CAS No. 3516-87-8) is a highly specialized fluorinated organic compound with the molecular formula C₁₁H₇F₅O₃. This ester derivative of pentafluorobenzoylacetic acid is a valuable building block in synthetic organic chemistry, particularly for the preparation of fluorinated heterocycles and pharmaceuticals. The presence of the pentafluorophenyl group confers unique electronic properties, making this compound useful in materials science applications. With a purity of ≥95% (GC), this product is supplied as a clear, colorless to pale yellow liquid that should be stored under inert gas at 2-8°C. The compound’s IUPAC name is ethyl 3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate, and it has a molecular weight of 258.17 g/mol. Suitable for research and development purposes, this chemical requires handling by trained personnel in well-equipped laboratories.

Properties

• CAS Number: 3516-87-8
• Complexity: 335
• IUPAC Name: ethyl 3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
• InChI: InChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h2-3H2,1H3
• InChI Key: SFYYMUUQGSQVFT-UHFFFAOYSA-N
• Exact Mass: 282.03153489
• Molecular Formula: C11H7F5O3
• Molecular Weight: 282.16
• SMILES: CCOC(=O)CC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• Topological: 43.4
• Monoisotopic Mass: 282.03153489
• Synonyms: Ethyl (pentafluorobenzoyl)acetate, 3516-87-8, DTXSID90375077, DTXCID50326106, 621-882-9, Ethyl 3-oxo-3-(perfluorophenyl)propanoate, 3-oxo-3-pentafluorophenylpropionic acid ethyl ester, ethyl 3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate, ethyl pentafluorobenzoylacetate, MFCD00192163, ethyl 2,3,4,5,6-pentafluorobenzoylacetate, ethyl 3-oxo-3-(pentafluorophenyl)propanoate, SCHEMBL1186761, SFYYMUUQGSQVFT-UHFFFAOYSA-N, 3-OXO-3-PENTAFLUOROPHENYL-PROPIONIC ACID ETHYL ESTER, SBB063749, AKOS007930392, BS-42407, CS-0314860, ST51006683, Ethyl 2,3,4 ,5, 6-pentafluorobenzoylacetate, F79419

Application

Ethyl (pentafluorobenzoyl)acetate serves as a key intermediate in the synthesis of fluorinated pharmaceutical compounds and agrochemicals. The compound finds application in the preparation of pentafluorophenyl-containing heterocycles through various condensation reactions. Researchers utilize this chemical in materials science for developing fluorinated liquid crystals and electronic materials. Its strong electron-withdrawing pentafluorophenyl group makes it valuable in studying charge-transfer complexes and conducting polymers.

Safety and Hazards

GHS Hazard Statements

• H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.5%): 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 (97.5%): 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

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (97.5%)
• Acute Tox. 4 (97.5%)
• Acute Tox. 4 (97.5%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (97.5%)
• STOT SE 3 (100%)

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