Cas no 1736-08-9 (1-ethenyl-4-(trifluoromethoxy)benzene)

1-ethenyl-4-(trifluoromethoxy)benzene structure
1736-08-9 structure
Product Name:1-ethenyl-4-(trifluoromethoxy)benzene
CAS No:1736-08-9
MF:C9H7F3O
MW:188.146493196487
MDL:MFCD22413864
CID:3813382
PubChem ID:13742428
Update Time:2025-10-05

1-ethenyl-4-(trifluoromethoxy)benzene Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-ethenyl-4-(trifluoromethoxy)-
    • 1-(trifluoromethoxy)-4-vinylbenzene
    • 1-ethenyl-4-(trifluoromethoxy)benzene
    • VMSMGVZQOQFMKN-UHFFFAOYSA-N
    • 850-710-7
    • EN300-220001
    • A1-09622
    • SCHEMBL13158947
    • AS-44152
    • 4-(Trifluoromethoxy)styrene
    • MFCD22413864
    • AKOS018695870
    • SCHEMBL171790
    • 1736-08-9
    • BAA73608
    • CS-0105967
    • DTXSID901288597
    • 4-ethenylphenyl trifluoromethyl ether
    • MDL: MFCD22413864
    • Inchi: 1S/C9H7F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h2-6H,1H2
    • InChI Key: ILXXIIUTXCYKGN-UHFFFAOYSA-N
    • SMILES: C1(C=C)=CC=C(OC(F)(F)F)C=C1

Computed Properties

  • Exact Mass: 188.04489933Da
  • Monoisotopic Mass: 188.04489933Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 168
  • 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
  • XLogP3: 3.9
  • Topological Polar Surface Area: 9.2?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Melting Point: Not available
  • Boiling Point: 176.4±35.0 °C at 760 mmHg
  • Flash Point: 66.7±21.8 °C
  • Vapor Pressure: 1.5±0.3 mmHg at 25°C

1-ethenyl-4-(trifluoromethoxy)benzene Pricemore >>

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Additional information on 1-ethenyl-4-(trifluoromethoxy)benzene

Chemical Profile of Benzene, 1-ethenyl-4-(trifluoromethoxy)- (CAS No. 1736-08-9)

Benzene, 1-ethenyl-4-(trifluoromethoxy)-, identified by its Chemical Abstracts Service (CAS) number 1736-08-9, is a significant compound in the realm of organic chemistry and pharmaceutical research. This aromatic hydrocarbon derivative features a unique structural configuration that imparts distinct chemical properties, making it a valuable intermediate in the synthesis of various bioactive molecules. The presence of both an ethenyl (vinyl) group and a trifluoromethoxy substituent on the benzene ring contributes to its reactivity and utility in multiple synthetic pathways.

The compound's molecular structure, characterized by a benzene core substituted at the 1-position with an ethenyl group and at the 4-position with a trifluoromethoxy group, endows it with specific electronic and steric properties. The electron-withdrawing nature of the trifluoromethoxy group enhances the electrophilicity of the benzene ring at certain positions, facilitating electrophilic aromatic substitution reactions. This characteristic is particularly useful in pharmaceutical synthesis, where precise functionalization of aromatic rings is often required to achieve desired biological activities.

In recent years, Benzene, 1-ethenyl-4-(trifluoromethoxy)- has garnered attention in the development of novel therapeutic agents. Its structural motifs are reminiscent of several known pharmacophores found in drugs targeting various diseases. For instance, the combination of a vinyl group and a fluorinated ether moiety is commonly observed in compounds exhibiting anti-inflammatory and antiviral properties. Researchers have leveraged these structural features to design derivatives with enhanced efficacy and reduced side effects.

One notable application of this compound lies in its role as a precursor for synthesizing trifluoromethylated heterocyclic compounds. The trifluoromethoxy group can be further modified through various chemical transformations, such as cross-coupling reactions or nucleophilic substitutions, to introduce additional functional groups. These modifications are crucial for tailoring the pharmacokinetic and pharmacodynamic profiles of drug candidates. For example, recent studies have demonstrated the utility of Benzene, 1-ethenyl-4-(trifluoromethoxy)- in generating novel fluoroquinolone analogs, which exhibit improved antibacterial activity against resistant strains.

The compound's reactivity also makes it a valuable tool in mechanistic studies. The vinyl group can participate in various addition reactions, such as hydrogenation or polymerization, while the trifluoromethoxy group can influence reaction outcomes through electronic effects. Such studies contribute to a deeper understanding of organic transformations and aid in the development of more efficient synthetic methodologies. Additionally, computational chemistry approaches have been employed to predict the behavior of Benzene, 1-ethenyl-4-(trifluoromethoxy)- in different reaction conditions, providing insights into its potential applications.

From a pharmaceutical perspective, the incorporation of fluorine atoms into drug molecules is well-documented for its ability to enhance metabolic stability and binding affinity. The trifluoromethoxy group in Benzene, 1-ethenyl-4-(trifluoromethoxy)- aligns with this trend, making it an attractive building block for medicinal chemists. Recent patents and scientific literature highlight its use in synthesizing kinase inhibitors, which are critical targets in oncology research. The compound's ability to serve as a scaffold for designing molecules with high selectivity and potency underscores its importance in drug discovery.

Furthermore, the environmental impact of using fluorinated compounds has been a topic of interest. While concerns regarding fluorinated pollutants exist, the controlled use of compounds like Benzene, 1-ethenyl-4-(trifluoromethoxy)- ensures that their benefits are maximized while minimizing ecological risks. Regulatory agencies continue to evaluate these compounds to ensure their safe handling and disposal throughout their lifecycle.

In conclusion, Benzene, 1-ethenyl-4-(trifluoromethoxy)- (CAS No. 1736-08-9) represents a versatile intermediate with significant implications in pharmaceutical chemistry. Its unique structural features enable diverse synthetic applications, contributing to the development of novel therapeutic agents targeting various diseases. As research progresses,the full potential of this compound is likely to be uncovered,further solidifying its role as a cornerstone in medicinal chemistry and organic synthesis.

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