4-chloro-N-(4-chlorophenyl)benzenecarbothioamide

Base Information

• Chemical Name: 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide
• CAS No.: 71114-55-1
• Molecular Formula: C13H9Cl2NS
• Molecular Weight: 282.193
• DSSTox Substance ID: DTXSID60902132
• Nikkaji Number: J1.248.159D
• Mol file: 71114-55-1.mol

Synonyms:4-chloro-N-(4-chlorophenyl)benzenecarbothioamide;71114-55-1;Benzenecarbothioamide, 4-chloro-N-(4-chlorophenyl)-;NoName_1346;SCHEMBL10977035;DTXSID60902132;AB-131/40094245

Chemical Property of 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide

Chemical Property:

• Vapor Pressure: 4.85E-06mmHg at 25°C
• Melting Point: 206 - 207 °C
• Boiling Point: 382.1°Cat760mmHg
• Flash Point: 184.9°C
• PSA: 44.12000
• Density: 1.41g/cm³
• LogP: 4.85400
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 280.9832759
• Heavy Atom Count: 17
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=S)NC2=CC=C(C=C2)Cl)Cl

Technology Process of 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide

There total 8 articles about 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide 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: 66.0%

4,4'-dichlorobenzanilide (39193-06-1) → 4,4'-dichlorothiobenzanilide (71114-55-1)

Guidance literature:

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

Reference yield:

4-chloro-aniline (106-47-8) → 4,4'-dichlorothiobenzanilide (71114-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; sodium hydroxide / ethanol / 1 h / Reflux

2: tetraphosphorus decasulfide / tetrahydrofuran / 5 h / Reflux

With dmap; tetraphosphorus decasulfide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; sodium hydroxide; In tetrahydrofuran; ethanol;

Reference yield:

para-chlorobenzoic acid (74-11-3) → 4,4'-dichlorothiobenzanilide (71114-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; sodium hydroxide / ethanol / 1 h / Reflux

2: tetraphosphorus decasulfide / tetrahydrofuran / 5 h / Reflux

With dmap; tetraphosphorus decasulfide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; sodium hydroxide; In tetrahydrofuran; ethanol;

upstream raw materials:

4,4'-dichlorobenzanilide

p-Chlor-dithiobenzoesaeure-p-chlorphenylester

4-chloro-aniline

phenyl p-chlorobenzenedithiocarboxylate

Downstream raw materials:

C₁₃H₁₁Cl₂N₃

Refernces

• 1、 Oh, Hyuck Keun,Shin, Chul Ho,Lee, Ikchoon. "Kinetics and mechanism of the aminolysis of phenyl dithiobenzoates". . p. 1169 - 1174. Retrieved 2007/10/02.