Benzene, 1-isothiocyanato-4-(trifluoromethyl)-


Chemical Name: Benzene, 1-isothiocyanato-4-(trifluoromethyl)-
CAS Number: 1645-65-4
Product Number: AG001UXA(AGN-PC-0JMPA8)
Synonyms:
MDL No:
Molecular Formula: C8H4F3NS
Molecular Weight: 203.1843

Identification/Properties


Properties
MP:
39-43 °C(lit.)
BP:
81°C at 11 mmHg
Storage:
2-8℃;Inert atmosphere;
Form:
Solid
Stability:
Moisture Sensitive
Computed Properties
Molecular Weight:
203.182g/mol
XLogP3:
4.4
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
1
Exact Mass:
203.002g/mol
Monoisotopic Mass:
203.002g/mol
Topological Polar Surface Area:
44.4A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
212
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

Safety Information


NMR Spectrum


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Chemical Structure



Benzene, 1-isothiocyanato-4-(trifluoromethyl)- is a highly versatile compound that plays a crucial role in chemical synthesis. This unique compound is widely utilized in organic chemistry as a key building block for the creation of various complex molecules. Its distinct structure, featuring both isothiocyanate and trifluoromethyl functional groups, imparts valuable reactivity and selectivity in synthetic reactions.In chemical synthesis, Benzene, 1-isothiocyanato-4-(trifluoromethyl)- serves as a valuable precursor for the introduction of both isothiocyanate and trifluoromethyl moieties into target molecules. These functional groups are known for their ability to modulate the properties of organic compounds, leading to the development of novel materials, pharmaceuticals, and agrochemicals. The presence of the trifluoromethyl group, in particular, imparts unique physicochemical properties to the resulting compounds, making them highly valuable in drug discovery and materials science.Furthermore, the isothiocyanate functionality of Benzene, 1-isothiocyanato-4-(trifluoromethyl)- allows for the construction of diverse molecular architectures through various coupling reactions, such as nucleophilic addition and substitution. This versatility enables the efficient synthesis of structurally complex molecules with tailored properties for a wide range of applications in organic chemistry.Overall, Benzene, 1-isothiocyanato-4-(trifluoromethyl)- is a powerful tool in the hands of synthetic chemists, offering unique reactivity and functional group compatibility for the synthesis of innovative molecules with diverse applications in fields such as medicinal chemistry, materials science, and agriculture.