4-Chlorothiophenol - ≥98% , CAS No.106-54-7

CAS: 106-54-7 Cat. No.: C101766 Formule: ClC₆H₄SH Poids moléculaire: 144.62 Beilstein Registry Number: 605971 Numéro CE: 203-408-9

GRADE & PURITY ≥98%

Synonyms

4-chlorothio phenol | 4-chloro thiophenol | EN300-18299 | AI3-18024 | Benzenethiol, 4-chloro- | p-Chlorophenylmercaptan | VZXOZSQDJJNBRC-UHFFFAOYSA- | p-Chlorothiophenol | p-chloro-thiophenol | ?4-Chloro thiophenol | 1O71UA6O72 | Z57834219 | p-Chlorthiofe

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Vue d’ensemble

4-Chlorothiophenol undergoes oxidative coupling catalyzed by iron(III)-tetra phenyl prophyrin to form disulfides.
4-Chlorothiophenol was used to modify poly(vinyl chloride) and to synthesize poly(vinyl chloride) with halogen groups. Reactant involved in: . Oxidation to disulfides using cobalt-salen catalysts and air oxidizing agents . Thiourea-catalyzed sulfa-Michael addition to acryloyloxazolidinones . Pummerer-type cyclization . C-H Activation and C-S cross-coupling with heterocycles . Allylic sulfenylation with allylic carbonates . Lewis acid-catalyzed electrophilic ring-opening reactions of 2-aryl-3,4-dihydropyrans

Specifications

Synonymes

4-chlorothio phenol | 4-chloro thiophenol | EN300-18299 | AI3-18024 | Benzenethiol, 4-chloro- | p-Chlorophenylmercaptan | VZXOZSQDJJNBRC-UHFFFAOYSA- | p-Chlorothiophenol | p-chloro-thiophenol | ?4-Chloro thiophenol | 1O71UA6O72 | Z57834219 | p-Chlorthiofe

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528760490

Sourires canoniques

C1=CC(=CC=C1S)Cl

IUPAC Name

4-chlorobenzenethiol

InChIKey

VZXOZSQDJJNBRC-UHFFFAOYSA-N

INCHI

1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H

Isomères SMILES

C1=CC(=CC=C1S)Cl

WGK Allemagne

3

RTECS

DC1050000

Numéro ONU

3261

Poids moléculaire

144.62

Beilstein

605971

Reaxy-Rn

605971

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605971&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

Cibles associées (humaines)

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

LLTC cell line (101 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water, soluble in hot alcohols, ethers, and benzene.
• Sensibilité: Air sensitive.
• Point d'éclair (°F): 109°C
• Point d'éclair (°C): 109°C
• Point d'ébullition (°C): 205-207°C
• Point de fusion (°C): 49-51°C
• Poids moléculaire: 144.620 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.98 Da
• Monoisotopic Mass: 143.98 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• 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