4-Chlorothiobenzamide

Base Information

• Chemical Name: 4-Chlorothiobenzamide
• CAS No.: 2521-24-6
• Molecular Formula: C7H6 Cl N S
• Molecular Weight: 171.65
• Hs Code.: 29309099
• European Community (EC) Number: 626-884-3
• NSC Number: 195318,179795
• UNII: P4WSN85ZDT
• DSSTox Substance ID: DTXSID10179872
• Nikkaji Number: J308.127C
• Mol file: 2521-24-6.mol

Synonyms:4-chlorobenzothioamide

Chemical Property of 4-Chlorothiobenzamide

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.00503mmHg at 25°C
• Melting Point: 123-125ºC
• Refractive Index: 1.661
• Boiling Point: 275.6 °C at 760 mmHg
• PKA: 12.28±0.29(Predicted)
• Flash Point: 120.5 °C
• PSA: 58.11000
• Density: 1.341 g/cm₃
• LogP: 2.67450
• Storage Temp.: Refrigerator (+4°C)
• Water Solubility.: Insoluble in water.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 170.9909481
• Heavy Atom Count: 10
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorothiobenzamide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/22-43-22
• Safety Statements: 37/39-26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=S)N)Cl
• Uses: 4-Chlorothiobenzamide is used as a catalytic agent and as petrochemical additive.

Technology Process of 4-Chlorothiobenzamide

There total 17 articles about 4-Chlorothiobenzamide 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: 98.0%

4-Cyanochlorobenzene (623-03-0) → 4-chlorothiobenzamide (2521-24-6)

Guidance literature:

With diammonium sulfide; In methanol; at 80 ℃; for 0.25h; microwave irradiation;

DOI:10.1055/s-2004-834812

Reference yield: 90.0%

4-chlorobenzamide (619-56-7) → 4-chlorothiobenzamide (2521-24-6)

Guidance literature:

With tetraphosphorus decasulfide; In dichloromethane; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2010.05.100

Reference yield: 90.0%

4-chlorobenzaldoxime (3848-36-0) → 4-chlorothiobenzamide (2521-24-6)

Guidance literature:

With ammonium sulfide; trichlorotitanium(IV) trifluoromethanesulfonate; 1-n-butyl-3-methylimidazolim bromide; at 80 ℃; for 1h; chemoselective reaction; Ionic liquid;

DOI:10.1016/j.tetlet.2008.09.084

upstream raw materials:

4-Cyanochlorobenzene

O,O-diisopropylphosphorothioic acid

4-chlorobenzamide

4-chlorobenzaldehyde

Downstream raw materials:

6-(4-chloro-phenyl)-2,2-diphenyl-4-propyl-4H-[1,3,5]dithiazine

[2,4-bis-(4-chloro-phenyl)-thiazol-5-yl]-acetic acid

4-Chloro-N-[1-methyl-pyrrolidin-(2E)-ylidene]-thiobenzamide

C₈H₆ClNOS

Refernces

• 1、 -. "Substituted pyrimidine compound and application thereof". Paragraph 0418-0421. . Retrieved 2021/09/01.
• 2、 Ertas, Merve,Sahin, Zafer,Bulbul, Emre F.,Bender, Ceysu,Biltekin, Sevde N.,Berk, Barkin,Yurttas, Leyla,Nalbur, Aysu M.,Celik, Hayati,Demirayak, ?eref. "Potent ribonucleotide reductase inhibitors: Thiazole-containing thiosemicarbazone derivatives". . . Retrieved 2019/11/03.