Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)-

Base Information

• Chemical Name: Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)-
• CAS No.: 95236-94-5
• Molecular Formula: C14H12ClNOS
• Molecular Weight: 277.774
• DSSTox Substance ID: DTXSID40241793
• Nikkaji Number: J1.248.158F
• Mol file: 95236-94-5.mol

Synonyms:Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)-;95236-94-5;4-chloro-N-(4-methoxyphenyl)benzenecarbothioamide;Oprea1_067078;DTXSID40241793;N-(4-Methoxyphenyl)-4-chlorothiobenzamide

Chemical Property of Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)-

Chemical Property:

• Vapor Pressure: 2.2E-06mmHg at 25°C
• Boiling Point: 393°C at 760 mmHg
• Flash Point: 191.5°C
• Density: 1.309g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 277.0328129
• Heavy Atom Count: 18
• Complexity: 271

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)NC(=S)C2=CC=C(C=C2)Cl

Technology Process of Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)-

There total 7 articles about Benzenecarbothioamide, 4-chloro-N-(4-methoxyphenyl)- 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: 78.0%

4-vinylbenzyl chloride (1073-67-2,24991-47-7) + 4-methoxy-aniline (104-94-9) → 4-chloro-N-(4-methoxyphenyl)benzothioamide (95236-94-5)

Guidance literature:

With potassium fluoride; sulfur; In dimethyl sulfoxide; at 100 ℃; for 24h; Schlenk technique; Inert atmosphere;

Reference yield: 78.0%

4-chlorophenylacetic Acid (1878-66-6) + 4-methoxy-aniline (104-94-9) → 4-chloro-N-(4-methoxyphenyl)benzothioamide (95236-94-5)

Guidance literature:

With sulfur; potassium carbonate; In dimethyl sulfoxide; at 100 ℃; for 15h; Sealed tube;

DOI:10.1021/ol501482g

Reference yield: 50.0%

4-chloro-N-(4-methoxyphenyl)benzamide (4018-82-0) → 4-chloro-N-(4-methoxyphenyl)benzothioamide (95236-94-5)

Guidance literature:

With tetraphosphorus decasulfide; In pyridine; for 3h; Heating;

upstream raw materials:

4-chloro-N-(4-methoxyphenyl)benzamide

p-Chlor-dithiobenzoesaeure-p-chlorphenylester

4-methoxy-aniline

phenyl p-chlorobenzenedithiocarboxylate

Refernces

• 1、 Zhang, Pingshun,Chen, Wanzhi,Liu, Miaochang,Wu, Huayue. "Base-Controlled Three Component Reactions of Amines, Elemental Sulfur, and Styrenes: Synthesis of Thioamides under Metal-Free Conditions". . p. 14269 - 14276. Retrieved 2018/11/25.
• 2、 Oh, Hyuck Keun,Shin, Chul Ho,Lee, Ikchoon. "Kinetics and mechanism of the aminolysis of phenyl dithiobenzoates". . p. 1169 - 1174. Retrieved 2007/10/02.