Cas no 31083-13-3 (Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester)

Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester structure
31083-13-3 structure
Product Name:Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester
CAS No:31083-13-3
MF:C10H9F3O2
MW:218.172473669052
CID:316474
Update Time:2025-07-13

Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester Chemical and Physical Properties

Names and Identifiers

    • Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester
    • Ethyl 2-(trifluoromethyl)benzoate
    • RARECHEM AL BI 0046
    • 2-(TRIFLUOROMETHYL)BENZOIC ACID ETHYL ESTER
    • Trifluoroacetic acid 2-ethylphenyl ester
    • Acetic acid, 2,2,2-trifluoro-, 2-ethylphenyl ester
    • 3-ethyl-2-(trifluoromethyl)benzoate
    • Inchi: 1S/C10H9F3O2/c1-2-7-5-3-4-6-8(7)15-9(14)10(11,12)13/h3-6H,2H2,1H3
    • InChI Key: OYPCYMVZHCVQQK-UHFFFAOYSA-N
    • SMILES: C(OC1=CC=CC=C1CC)(=O)C(F)(F)F

Computed Properties

  • Exact Mass: 218.05547
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 225
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing

Experimental Properties

  • Color/Form: Not determined
  • Density: 1,459 g/cm3
  • Boiling Point: 90-91°C 10mm
  • PSA: 26.3
  • Solubility: Not determined

Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester Security Information

  • Hazardous Material transportation number:UN 3272
  • Hazard Category Code: 10
  • Safety Instruction: 16
  • Hazardous Material Identification: F
  • HazardClass:FLAMMABLE
  • Risk Phrases:10
  • Safety Term:S24/25

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Additional information on Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester

Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester (CAS No. 31083-13-3): A Comprehensive Overview

Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester, with the chemical formula C10H11FO3, is a fluorinated ester derivative of acetic acid. This compound, identified by its CAS number 31083-13-3, has garnered significant attention in the field of pharmaceuticals and agrochemicals due to its unique chemical properties and potential applications. The introduction of fluorine atoms into the molecular structure enhances its metabolic stability and lipophilicity, making it a valuable intermediate in the synthesis of various bioactive molecules.

The structure of Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester consists of a trifluoromethyl group attached to an acetic acid moiety, which is further esterified with 2-ethylphenol. This arrangement imparts a high degree of chemical versatility, enabling its use in diverse synthetic pathways. The presence of both fluorine and ethyl groups contributes to its reactivity and interaction with biological targets, making it a promising candidate for drug development.

In recent years, the pharmaceutical industry has seen a surge in the use of fluorinated compounds due to their improved pharmacokinetic profiles. Fluorinated esters, such as Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester, have been extensively studied for their ability to enhance drug efficacy and reduce metabolic degradation. The trifluoromethyl group, in particular, is known to increase the binding affinity of molecules to their receptors, thereby improving their therapeutic potential.

One of the most compelling aspects of Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester is its role as a key intermediate in the synthesis of various active pharmaceutical ingredients (APIs). Researchers have leveraged its structural features to develop novel compounds with enhanced biological activity. For instance, it has been utilized in the preparation of nonsteroidal anti-inflammatory drugs (NSAIDs) and antiviral agents. The ability to modify its molecular structure allows for fine-tuning of pharmacological properties, making it an indispensable tool in medicinal chemistry.

The agrochemical sector has also benefited from the applications of Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester. Its derivatives have been explored as potential pesticides and herbicides due to their efficacy in controlling pests while maintaining environmental safety. The fluorine atoms contribute to the stability of these compounds under various environmental conditions, ensuring prolonged activity and reduced degradation rates.

Recent studies have highlighted the importance of fluorinated esters in the development of next-generation therapeutics. A notable example is their application in targeted cancer therapies. By incorporating fluorine atoms into drug molecules, researchers have been able to improve tumor-specific accumulation and reduce off-target effects. This has led to the discovery of several novel anticancer agents that are currently undergoing clinical trials.

The synthesis of Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester involves a multi-step process that requires precise control over reaction conditions. Typically, it is synthesized through the esterification of 2-fluoroacetic acid with 2-ethylphenol in the presence of an acidic catalyst. Advances in synthetic methodologies have enabled more efficient and scalable production processes, making this compound more accessible for industrial applications.

The chemical properties of Acetic acid,2,2,2-trifluoro-, 2-ethylphenyl ester make it an attractive candidate for further research and development. Its high lipophilicity and metabolic stability suggest potential applications in oral formulations and dermal delivery systems. Additionally, its ability to undergo further functionalization allows for the creation of a wide range of derivatives with tailored properties.

In conclusion, Acetic acid, CAS No.31083-13-3,



















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