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Atomfair Ethyl (pentafluorobenzoyl)acetate C11H7F5O3 CAS 3516-87-8

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…

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

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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