4-Chlorothiophenol

Base Information

• Chemical Name: 4-Chlorothiophenol
• CAS No.: 106-54-7
• Molecular Formula: C6H5ClS
• Molecular Weight: 144.625
• Hs Code.: 29309090
• European Community (EC) Number: 203-408-9
• NSC Number: 229564,18714
• UNII: 1O71UA6O72
• DSSTox Substance ID: DTXSID3059341
• Nikkaji Number: J54.509K
• Wikidata: Q27252681
• ChEMBL ID: CHEMBL332901
• Mol file: 106-54-7.mol

Synonyms:4-Chlorothiophenol;106-54-7;4-CHLOROBENZENETHIOL;p-Chlorothiophenol;p-Chlorobenzenethiol;Benzenethiol, 4-chloro-;Benzenethiol, p-chloro-;p-Chlorthiofenol;p-Chlorophenylmercaptan;4-Chlorophenylmercaptan;p-Mercaptochlorobenzene;1-Chloro-4-mercaptobenzene;4-Chloro-benzenethiol;Phenyl mercaptan, p-chloro-;4-chloro thiophenol;4-chlorobenzene-1-thiol;p-Chlorthiofenol [Czech];NSC 18714;EINECS 203-408-9;BRN 0605971;UNII-1O71UA6O72;AI3-18024;CHEMBL332901;1O71UA6O72;NSC-18714;4-Chlorothiophenol(4-Chlorobenzenethiol);4-Chloromercaptobenzene;C6H5ClS;MFCD00004847;4-chlorbenzenthiol;chlorothiophenol-4;parachlorothiophenol;4-chlorophenylthiol;p-chloro-thiophenol;p-Chloro Thiophenol;4-chloro-thiophenol;4-chlorothio phenol;para-Chlorothiophenol;4-chloro benzenethiol;p-chlorophenyl mercaptan;Chlorothiophnol (para-);WLN: SHR DG;4-Chlorothiophenol, 97%;SCHEMBL48247;DTXSID3059341;4-MERCAPTOPHENYL CHLORIDE;VZXOZSQDJJNBRC-UHFFFAOYSA-;NSC18714;BDBM50325572;NSC229564;STL263871;AKOS000118968;NSC-229564;PS-5416;AC-10966;LS-32189;EN300-18299;E78837;Q-200462;Q27252681;Z57834219;F0001-0021

Chemical Property of 4-Chlorothiophenol

Chemical Property:

• Appearance/Colour: white to almost white crystalline solid
• Vapor Pressure: 0.335mmHg at 25°C
• Melting Point: 49-51 °C
• Refractive Index: 1.5480
• Boiling Point: 206.8 °C at 760 mmHg
• PKA: pK1:5.9 (25°C)
• Flash Point: 78.6 °C
• PSA: 38.80000
• Density: 1.268 g/cm³
• LogP: 2.62870
• Storage Temp.: 2-8°C
• Solubility.: methanol: soluble
• Water Solubility.: insoluble
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.9800490
• Heavy Atom Count: 8
• Complexity: 66.9

Purity/Quality:

99% ^*data from raw suppliers

4-?Chlorothiophenol(4-Chlorobenzenethiol) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C:Corrosive
• Statements: R22:; R34:
• Safety Statements: S26:; S36/37/39:; S45:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1S)Cl
• Uses: Oil additives, agricultural chemicals, plasticizers, rubber chemical, dyes, wetting agents, and stabilizers. 4-Chlorothiophenol was used to modify poly(vinyl chloride) and to synthesize poly(vinyl chloride) with halogen groups.

Technology Process of 4-Chlorothiophenol

There total 115 articles about 4-Chlorothiophenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

4-chlorobenzenesulfonyl chloride (98-60-2) → p-Chlorothiophenol (106-54-7)

Guidance literature:

With ISOPROPYLAMIDE; dimethylsilicon dichloride; zinc; In 1,2-dichloro-ethane; at 75 ℃; for 1.5h;

DOI:10.1016/S0040-4039(99)00408-6

Reference yield: 95.4%

bis(4-chlorophenyl)sulfide (5181-10-2) → p-Chlorothiophenol (106-54-7)

Guidance literature:

With hydrogen sulfide; at 220 - 350 ℃; for 0.000833333h; under 760.051 Torr; Green chemistry;

Reference yield: 95.0%

1-Chloro-4-iodobenzene (637-87-6) → p-Chlorothiophenol (106-54-7)

Guidance literature:

With sodiumsulfide nonahydrate; copper; ethane-1,2-dithiol; In dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere; Sealed tube;

upstream raw materials:

(4-chloro-phenyl)-(2,4-dinitro-phenyl)-sulfide

ethyl S-(4-chlorophenyl) thiolcarbonate

(4-chlorphenyl)magnesium bromide

4-chlorobenzenesulfonyl chloride

Downstream raw materials:

(4-chloro-phenylsulfanyl)-succinic acid

S-(4-chlorophenyl) furan-2-carbothioate

2-[(4-chloro-phenylsulfanyl)-methyl]-quinoline

2-[(4′-chlorophenyl)thio]-5-nitropyridine

Refernces

• 1、 Kretser,Kuz'mina,Lipina,Berkova,Berestovitskaya. "Specific features of reaction between 1,2-dinitro-and 1-nitro-2-thioethenes and hydrazine". . p. 1202 - 1203. Retrieved 2003.
• 2、 Ardón-Mu?oz, Luis G.,Bolliger, Jeanne L.. "Oxidative Cyclization of 4-(2-Mercaptophenyl)-Substituted 4H-1,2,4-Triazolium Species to Tricyclic Benzothiazolium Salts". . . Retrieved 2022/04/12.
• 3、 Taheri-Ledari, Reza,Maleki, Ali,Zolfaghari, Ehsan,Radmanesh, Maral,Rabbani, Hodjattallah,Salimi, Ali,Fazel, Ramin. "High-performance sono/nano-catalytic system: Fe3O4?Pd/CaCO3-DTT core/shell nanostructures, a suitable alternative for traditional reducing agents for antibodies". . . Retrieved 2019/11/02.