4-Fluorothiophenol

Base Information

• Chemical Name: 4-Fluorothiophenol
• CAS No.: 371-42-6
• Molecular Formula: C6H5FS
• Molecular Weight: 128.17
• Hs Code.: 29309070
• European Community (EC) Number: 206-737-6
• NSC Number: 77081
• DSSTox Substance ID: DTXSID20190593
• Nikkaji Number: J5.184E
• Wikidata: Q72477172
• ChEMBL ID: CHEMBL333626
• Mol file: 371-42-6.mol

Synonyms:4-Fluorothiophenol;371-42-6;4-Fluorobenzenethiol;p-Fluorothiophenol;4-fluorobenzene-1-thiol;Benzenethiol, 4-fluoro-;4-Mercaptofluorobenzene;4-Fluoro-benzenethiol;MFCD00004846;EINECS 206-737-6;4-Fluoro thiophenol;p-Fluorophenyl mercaptan;4-fluorthiophenol;4-luorobenzenethiol;p-fluoro-thiophenol;NSC77081;4-fluoro-thiophenol;4-fluoro benzenethiol;4-fluorobenzene thiol;4-Fluoro-phenyl thiol;4-Fluorobenzenethiol #;4-Fluorothiophenol, 98%;C6H5FS;SCHEMBL18720;CHEMBL333626;DTXSID20190593;CHEBI:189138;CK1157;NSC 77081;NSC-77081;AKOS000120799;AM61492;PS-11969;CS-0015928;F0393;FT-0618565;EN300-20848;W-106568;F0001-1066

Chemical Property of 4-Fluorothiophenol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 2.85mmHg at 25°C
• Melting Point: 43-46 °C
• Refractive Index: 1.5496
• Boiling Point: 162.3 °C at 760 mmHg
• PKA: 6.40±0.10(Predicted)
• Flash Point: 56.3 °C
• PSA: 38.80000
• Density: 1.206 g/cm³
• LogP: 2.11440
• Storage Temp.: Flammables area
• Sensitive.: Stench
• Water Solubility.: Not miscible or difficult to mix in water.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.00959950
• Heavy Atom Count: 8
• Complexity: 66.9

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorothiophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 10-36/37/38
• Safety Statements: 26-36-45-16-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1F)S
• Uses: It is used in the synthesis of Bicalutamide, an anti-cancer drug.

Technology Process of 4-Fluorothiophenol

There total 24 articles about 4-Fluorothiophenol 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: 98.5%

bis(4-fluorophenyl)disulfide (405-31-2) → 4-Fluorothiophenol (371-42-6)

Guidance literature:

In water; isopropyl alcohol;

Reference yield: 97.0%

4-fluoro-1-iodobenzene (352-34-1) → 4-Fluorothiophenol (371-42-6)

Guidance literature:

With copper(l) iodide; thiourea; L-proline; sodium t-butanolate; In dimethyl sulfoxide; at 90 ℃; for 24h; Inert atmosphere;

DOI:10.1002/cjoc.201090246

Reference yield: 92.0%

4-fluorobenzenesulfonic acid (368-88-7) → 4-Fluorothiophenol (371-42-6)

Guidance literature:

With 6% Pd/C; iodine; triphenylphosphine; isopropyl alcohol; for 10h; Reflux;

DOI:10.1080/17415993.2012.654392

upstream raw materials:

4-Fluorobenzenesulfonyl chloride

1-Bromo-4-fluorobenzene

p-Fluorophenylsulfenyl methyl thiocarbonate

(4-fluorophenylthio)acetic acid

Downstream raw materials:

benzhydryl-(4-fluoro-phenyl)-sulfide

5-(4-Fluoro-phenylsulfanylmethyl)-1H-pyrimidine-2,4-dione

1-<2-(4-Fluorophenylthio)ethyl>-2-phenylpyrrole

5-(4-Fluoro-phenylsulfanyl)-thiophene-2-sulfonic acid amide

Refernces

• 1、 Chen, Xinzhi,Zhou, Shaodong,Qian, Chao. "Catalytic transfer hydrogenation of aryl sulfo compounds". experimental part. p. 179 - 185. Retrieved 2012/05/21.
• 2、 Yi, Jun,Fu, Yao,Xiao, Bin,Cui, Wei-Chen,Guo, Qing-Xiang. "Palladium catalyzed synthesis of aryl thiols: Sodium thiosulfate as a cheap and nontoxic mercapto surrogate". experimental part. p. 205 - 208. Retrieved 2011/02/26.