Pentachlorothiophenol - ≥95% , CAS No.133-49-3

CAS: 133-49-3 Cat. No.: P101767 Formule: C₆Cl₅SH Poids moléculaire: 282.4 Numéro CE: 205-107-8

GRADE & PURITY ≥95%

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

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528769810
• Sourires canoniques: 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
• Isomères SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S
• WGK Allemagne: 3
• RTECS: DC1925000
• Poids moléculaire: 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
    • Classe Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Point de fusion (°C): 223-227°C
• Poids moléculaire: 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

Références

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]