3-Chlorothiobenzamide

Base Information

• Chemical Name: 3-Chlorothiobenzamide
• CAS No.: 2548-79-0
• Molecular Formula: C7H6ClNS
• Molecular Weight: 171.65
• Hs Code.: 2930909090
• European Community (EC) Number: 674-692-3
• DSSTox Substance ID: DTXSID30180162
• Nikkaji Number: J1.781.795G
• Wikidata: Q72459891
• Mol file: 2548-79-0.mol

Synonyms:3-Chlorothiobenzamide;2548-79-0;3-chlorobenzenecarbothioamide;3-chloro-thiobenzamide;3-chlorobenzothioamide;Benzenecarbothioamide, 3-chloro-;3-chlorobenzene-1-carbothioamide;MFCD00276993;m-Chlorothiobenzamide;Benzenecarbothioamide,3-chloro-;SCHEMBL70253;3-chlorobenzene carbothioamide;SCHEMBL18380959;DTXSID30180162;3-chlorothiobenzamide, AldrichCPR;OQEBJXXIPHYYEG-UHFFFAOYSA-N;STL301973;AKOS001052633;AB05898;PS-4652;AM803587;SY003195;CS-0156951;FT-0615455;EN300-09532;A24590;Z56979368

Chemical Property of 3-Chlorothiobenzamide

Chemical Property:

• Vapor Pressure: 0.0022mmHg at 25°C
• Melting Point: 110 °C
• Refractive Index: 1.661
• Boiling Point: 289.5 °C at 760 mmHg
• PKA: 12.37±0.29(Predicted)
• Flash Point: 128.9 °C
• PSA: 58.11000
• Density: 1.341 g/cm³
• LogP: 2.67450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 170.9909481
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

97% ^*data from raw suppliers

3-Chlorothiobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22-36-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=S)N
• Uses: 3-Chlorothiobenzamide is a thiobenzamide derivative with antibacterial activity.

Technology Process of 3-Chlorothiobenzamide

There total 11 articles about 3-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: 96.0%

3-chloro-benzonitrile (766-84-7) → 3-chlorothiobenzamide (2548-79-0)

Guidance literature:

With sodium monohydrogen sulfide x-hydrate; magnesium(II) chloride hexahydrate; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

Reference yield: 86.0%

3-chlorobenzamide (618-48-4) → 3-chlorothiobenzamide (2548-79-0)

Guidance literature:

With diethyl dithiophosphate ammonium salt; In toluene; for 6h; Reflux;

DOI:10.1055/s-0031-1289859

Reference yield:

C11H17ClNO3PS2 → 3-chlorothiobenzamide (2548-79-0)

Guidance literature:

With water; at 90 ℃; Green chemistry;

DOI:10.1080/00397911.2013.808350

upstream raw materials:

3-chlorobenzamide

tetramethyldiamidothiophosphoric acid

3-chloro-benzonitrile

3-chlorobenzaldehyde oxime

Downstream raw materials:

1-(3-Chloro-thiobenzoyl)-3-phenyl-urea

2-(3-chlorophenyl)-4,5-dihydro-1H-imidazole

ethyl 2-(3-chlorophenyl)thiazole-4-carboxylate

2-(3-chlorophenyl)-1,3-thiazole-4-carbohydrazide