Benzenethiol, 2,4,5-trichloro-


Chemical Name: Benzenethiol, 2,4,5-trichloro-
CAS Number: 3773-14-6
Product Number: AG00BY8M(AGN-PC-0JKERR)
Synonyms:
MDL No:
Molecular Formula: C6H3Cl3S
Molecular Weight: 213.5120

Identification/Properties


Computed Properties
Molecular Weight:
213.5g/mol
XLogP3:
4
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
1
Rotatable Bond Count:
0
Exact Mass:
211.902g/mol
Monoisotopic Mass:
211.902g/mol
Topological Polar Surface Area:
1A^2
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
120
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


GHS Pictogram:
Signal Word:
Danger
UN#:
2810
Hazard Statements:
H301+H311+H331-H315-H319
Precautionary Statements:
P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Class:
6.1
Packing Group:

NMR Spectrum


Other Analytical Data


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Chemical Structure



Benzenethiol, 2,4,5-trichloro- is a versatile compound widely used in chemical synthesis for its unique properties and reactivity. This compound serves as a valuable building block in organic synthesis, particularly in the production of pharmaceuticals, agrochemicals, and specialty chemicals. Due to its trichloro substitution pattern on the benzene ring, Benzenethiol, 2,4,5-trichloro- exhibits enhanced reactivity compared to its mono- or di-substituted counterparts. This reactivity allows for selective functionalization at the chlorinated positions, enabling the synthesis of complex molecules with precise control over regioselectivity.In organic synthesis, Benzenethiol, 2,4,5-trichloro- can serve as a key intermediate in the formation of various heterocyclic compounds, such as benzothiazoles and benzimidazoles, which are important structural motifs in bioactive molecules. Additionally, its trichloro group can undergo various transformations, including nucleophilic substitution, aromatic electrophilic substitution, and transition metal-catalyzed cross-coupling reactions, expanding its utility in diverse synthetic pathways.Overall, Benzenethiol, 2,4,5-trichloro- plays a crucial role in modern chemical synthesis by offering synthetic chemists a powerful tool for the construction of complex molecular architectures with high efficiency and precision.