Benzene, 1-isocyanato-2-(trifluoromethoxy)-


Chemical Name: Benzene, 1-isocyanato-2-(trifluoromethoxy)-
CAS Number: 182500-26-1
Product Number: AG0023Y9(AGN-PC-0JTQ7S)
Synonyms:
MDL No:
Molecular Formula: C8H4F3NO2
Molecular Weight: 203.1181

Identification/Properties


Properties
Storage:
2-8℃;Inert atmosphere;
Form:
Liquid
Computed Properties
Molecular Weight:
203.12g/mol
XLogP3:
3.9
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
6
Rotatable Bond Count:
2
Exact Mass:
203.019g/mol
Monoisotopic Mass:
203.019g/mol
Topological Polar Surface Area:
38.7A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
235
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



2-Trifluoromethoxyphenylisocyanate, a versatile chemical compound, plays a crucial role in chemical synthesis as a key building block in the development of various pharmaceuticals and agrochemicals. With its unique structure containing a trifluoromethoxy group and an isocyanate functional group, this compound facilitates the creation of complex molecules through organic reactions.In chemical synthesis, 2-Trifluoromethoxyphenylisocyanate is commonly utilized as a reagent for the introduction of the trifluoromethoxy group into organic molecules, a transformation that is highly valued in medicinal chemistry and material science. The trifluoromethoxy group can impart desirable properties to the final compounds, such as improved metabolic stability, enhanced bioactivity, and altered physicochemical characteristics.Moreover, the isocyanate moiety of 2-Trifluoromethoxyphenylisocyanate offers a wide range of reactivity for selective functionalization of organic molecules, enabling the formation of diverse chemical bonds, including amides, ureas, and carbamates. This reactivity expands the synthetic possibilities and facilitates the construction of structurally intricate molecules with specific biological or physical properties.Overall, 2-Trifluoromethoxyphenylisocyanate serves as a valuable tool in the hands of organic chemists for the strategic design and synthesis of novel compounds with potential applications in pharmaceuticals, agrochemicals, and materials science.