2-Chlorophenyl Isothiocyanate


Chemical Name: 2-Chlorophenyl Isothiocyanate
CAS Number: 2740-81-0
Product Number: AG003H36(AGN-PC-0WAJZH)
Synonyms:
MDL No:
Molecular Formula: C7H4ClNS
Molecular Weight: 169.6314

Identification/Properties


Properties
BP:
263.9°C at 760 mmHg
Storage:
Inert atmosphere;2-8℃;
Form:
Liquid
Computed Properties
Molecular Weight:
169.626g/mol
XLogP3:
3.9
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
1
Exact Mass:
168.975g/mol
Monoisotopic Mass:
168.975g/mol
Topological Polar Surface Area:
44.4A^2
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
154
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


Other Analytical Data


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Chemical Structure



2-Chlorophenyl isothiocyanate, also known as 2-CPITC, is a versatile compound widely utilized in organic synthesis. It serves as a key building block in the preparation of various organic compounds due to its reactive isothiocyanate group. One of the prominent applications of 2-Chlorophenyl isothiocyanate in chemical synthesis is its role in the introduction of the isothiocyanate functionality into organic molecules.In chemical synthesis, 2-CPITC can be utilized as a reagent for the synthesis of thioureas, thioamides, and various other sulfur-containing compounds. Its ability to undergo nucleophilic substitution reactions with nucleophiles, such as amines and alcohols, enables the formation of diverse chemical structures.Additionally, 2-Chlorophenyl isothiocyanate can be employed in the preparation of pharmaceutical intermediates, agrochemicals, and materials with specific sulfur-containing functionalities. Its reactivity and compatibility with a wide range of organic molecules make it a valuable tool in the synthesis of complex organic compounds.Overall, the versatility and reactivity of 2-Chlorophenyl isothiocyanate make it an essential component in the toolbox of synthetic chemists for the efficient construction of diverse organic molecules.