Pentaclorotiofenol - norma analítica , CAS No.133-49-3

CAS: 133-49-3 Cat. No.: P119901 Fórmula: C₆Cl₅SH Peso molecular: 282.4 Número EC: 205-107-8

GRADE & PURITY Analytical standard

Synonyms

EINECS 205-107-8 | MFCD00059146 | Pentachlorothiophenol, analytical standard | Q-201540 | A806624 | HSDB 6124 | PENTACHLOROTHIOPHENOL [HSDB] | Pentachlorobenzenethiol | Pentachloro-benzenethiol | 92A1Z48VJB | pentachlorobenzene-1-thiol | AKOS005463160 | N

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EINECS 205-107-8 | MFCD00059146 | Pentachlorothiophenol, analytical standard | Q-201540 | A806624 | HSDB 6124 | PENTACHLOROTHIOPHENOL [HSDB] | Pentachlorobenzenethiol | Pentachloro-benzenethiol | 92A1Z48VJB | pentachlorobenzene-1-thiol | AKOS005463160 | N

Especificaciones y pureza

norma analítica

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

• Pubchem Sid: 528769811
• Sonrisas canónicas: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S
• IUPAC Name: 2,3,4,5,6-pentachlorobenzenethiol
• InChIKey: LLMLGZUZTFMXSA-UHFFFAOYSA-N
• INCHI: 1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• Isómeros SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S
• WGK Alemania: 3
• RTECS: DC1925000
• Peso molecular: 282.4
• Reaxy-Rn: 1108638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1108638&ln=

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

• Punto de fusión (°C): 223-227°C
• Peso molecular: 282.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 281.821 Da
• Monoisotopic Mass: 279.824 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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. He Jing, Yu Tao, Yang Weidong, Li Yan.  (2022)  Biodegradable Star-Shaped Poly(lactic acid): Synthesis, Characterization and Its Reaction Kinetics.  JOURNAL OF POLYMERS AND THE ENVIRONMENT,  30  (8): (3121-3128).  [PMID:] [10.1007/s10924-022-02416-2]

2. Yanting Chen, Wenhui Liang, Muwei Huang, Cancan Li, Zeyu Song, Yanhong Zheng, Zhongsheng Yi.  (2024)  Exploring the mechanism of interaction between TBG and halogenated thiophenols: Insights from fluorescence analysis and molecular simulation.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38296143] [10.1016/j.ijbiomac.2024.129645]