2，4，6-trichlorobenzenethiol - ≥95% , CAS No.24207-66-7

CAS: 24207-66-7 Cat. No.: T727705 Peso molecular: 213.5 PubChem CID: 13805928

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1Cl)S)Cl)Cl
• IUPAC Name: 2,4,6-trichlorobenzenethiol
• InChIKey: OOXQIHPXUMNXJZ-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl3S/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• Isómeros SMILES: C1=C(C=C(C(=C1Cl)S)Cl)Cl
• PubChem CID: 13805928
• Peso molecular: 213.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Chlorobenzenes Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 213.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 211.902 Da
• Monoisotopic Mass: 211.902 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yalu Liu, Xing Ge, Xiaochen Wu, Lina Guan.  (2025)  Enhanced Corneal Repair with Hyaluronic Acid/Proanthocyanidins Nanoparticles.  ACS Omega,      [PMID:39866601] [10.1021/acsomega.4c09159]