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Atomfair Ethyl 3,3-difluorocyclobutane-1-carboxylate C7H10F2O2 CAS 681128-38-1

Ethyl 3,3-difluorocyclobutane-1-carboxylate (CAS No. 681128-38-1) is a high-purity fluorinated cyclobutane derivative with the molecular formula C7H10F2O2. This compound is a versatile building block in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. Its unique 3,3-difluorocyclobutane core imparts enhanced metabolic stability and lipophilicity, making it valuable for drug discovery and medicinal chemistry applications. The ethyl ester moiety allows for further functionalization via hydrolysis or transesterification. Supplied as a clear, colorless to pale yellow liquid with ≥95% purity (GC), it is packaged under inert gas to ensure stability. Store in a cool, dry place away from light and…

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Description

Ethyl 3,3-difluorocyclobutane-1-carboxylate (CAS No. 681128-38-1) is a high-purity fluorinated cyclobutane derivative with the molecular formula C7H10F2O2. This compound is a versatile building block in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. Its unique 3,3-difluorocyclobutane core imparts enhanced metabolic stability and lipophilicity, making it valuable for drug discovery and medicinal chemistry applications. The ethyl ester moiety allows for further functionalization via hydrolysis or transesterification. Supplied as a clear, colorless to pale yellow liquid with ≥95% purity (GC), it is packaged under inert gas to ensure stability. Store in a cool, dry place away from light and moisture. Suitable for research and industrial use under controlled conditions.

Properties

  • CAS Number: 681128-38-1
  • Complexity: 160
  • IUPAC Name: ethyl 3,3-difluorocyclobutanecarboxylate
  • InChI: InChI=1S/C7H10F2O2/c1-2-11-6(10)5-3-7(8,9)4-5/h5H,2-4H2,1H3
  • InChI Key: YSXYNSJJESDMJF-UHFFFAOYSA-N
  • Exact Mass: 164.06488588
  • Molecular Formula: C7H10F2O2
  • Molecular Weight: 164.15
  • SMILES: CCOC(=O)C1CC(C1)(F)F
  • Topological: 26.3
  • Monoisotopic Mass: 164.06488588
  • Synonyms: 681128-38-1, ethyl 3,3-difluorocyclobutane-1-carboxylate, 850-590-6, Ethyl 3,3-difluorocyclobutanecarboxylate, Cyclobutanecarboxylic acid, 3,3-difluoro-, ethyl ester (9CI), MFCD16660028, SCHEMBL422879, AKOS017343315, AB71467, DS-3753, Ethyl3,3-difluorocyclobutanecarboxylate, SY271735, DB-351462, CS-0071386, N10643, EN300-7329352, 3,3-difluoro-1 cyclobutanecarboxylic acid ethyl ester, F1913-0426, Cyclobutanecarboxylic acid,3,3-difluoro-,ethyl ester(9ci)

Application

Ethyl 3,3-difluorocyclobutane-1-carboxylate serves as a key intermediate in the synthesis of fluorinated bioactive compounds, including protease inhibitors and kinase modulators. Its strained cyclobutane ring and fluorine substituents are exploited in the design of conformationally constrained drug candidates with improved target selectivity. The compound is also used in materials science to introduce fluorinated motifs into polymers for enhanced thermal and chemical resistance. Researchers utilize it to explore the effects of geminal difluorination on ring strain and reactivity in cyclobutane systems.

Safety and Hazards

GHS Hazard Statements

  • H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
  • H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
  • H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
  • 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

  • Flam. Liq. 3 (100%)
  • Skin Irrit. 2 (100%)
  • Eye Irrit. 2A (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.

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

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  • 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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