4-Chloro-3-trifluoromethyl-benzenethiol

Base Information

• Chemical Name: 4-Chloro-3-trifluoromethyl-benzenethiol
• CAS No.: 18800-22-1
• Molecular Formula: C7H4 Cl F3 S
• Molecular Weight: 212.623
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80406940
• Mol file: 18800-22-1.mol

Synonyms:4-Chloro-3-trifluoromethyl-benzenethiol;18800-22-1;4-chloro-3-(trifluoromethyl)benzenethiol;4-chloro-3-(trifluoromethyl)benzene-1-thiol;4-Chloro-3-trifluoromethylbenzenethiol;4-Chloro-3-(trifluoromethyl)thiophenol;SCHEMBL11481387;DTXSID80406940;MFCD00068898;AKOS000118444;4-Chloro-a,a,a-trifluoro-m-toluenethiol;BS-13616;Benzenethiol, 4-chloro-3-(trifluoromethyl)-;CS-0213169;EN300-12128

Chemical Property of 4-Chloro-3-trifluoromethyl-benzenethiol

Chemical Property:

• Vapor Pressure: 0.145mmHg at 25°C
• Boiling Point: 223.2°Cat760mmHg
• Flash Point: 88.8°C
• PSA: 38.80000
• Density: 1.441g/cm³
• LogP: 3.64750
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 211.9674335
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98.5% ^*data from raw suppliers

4-Chloro-3-trifluoromethyl-benzenethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1S)C(F)(F)F)Cl

Technology Process of 4-Chloro-3-trifluoromethyl-benzenethiol

There total 3 articles about 4-Chloro-3-trifluoromethyl-benzenethiol 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: 75.0%

4-chloro-3-trifluoromethyl-aniline (320-51-4) → 4-chloro-3-(trifluoromethyl)benzenethiol (18800-22-1)

Guidance literature:

4-chloro-3-trifluoromethyl-aniline; With hydrogenchloride; In water; at 0 ℃;

With sodium nitrite; at 5 ℃; for 0.5h;

With potassium ethyl xanthogenate; In water; for 2h;

Reference yield: 75.0%

potassium ethyl xanthogenate (140-89-6) + 4-chloro-3-trifluoromethyl-aniline (320-51-4) → 4-chloro-3-(trifluoromethyl)benzenethiol (18800-22-1)

Guidance literature:

4-chloro-3-trifluoromethyl-aniline; With hydrogenchloride; sodium nitrite; In water; at 5 ℃; for 0.5h;

potassium ethyl xanthogenate; In water; for 2.5h;

With potassium hydroxide; In ethanol; for 8h; Reflux;

Reference yield:

O-ethyl [4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethanethioate → 4-chloro-3-(trifluoromethyl)benzenethiol (18800-22-1)

Guidance literature:

With water; potassium hydroxide; In ethanol; at 80 ℃; for 12h;

upstream raw materials:

4-chloro-3-trifluoromethyl-aniline

potassium ethyl xanthogenate

Downstream raw materials:

2-(4-Chloro-3-trifluoromethyl-phenylsulfanyl)-benzoic acid

[2-(4-Chloro-3-trifluoromethyl-phenylsulfanyl)-phenyl]-acetic acid

2-(3-trifluoromethyl-4-chlorophenylthio)phenylacetonitrile

1-Chloro-4-(2-chloromethyl-phenylsulfanyl)-2-trifluoromethyl-benzene

Refernces

• 1、 -. "METHOD OF TREATING A CONDITION ASSOCIATED WITH NEURODEGENERATION USING INHIBITORS OF OAT3". . . Retrieved 2020/01/11.