3,4-Dichlorothiobenzamide

Base Information

• Chemical Name: 3,4-Dichlorothiobenzamide
• CAS No.: 22179-73-3
• Molecular Formula: C7H5Cl2NS
• Molecular Weight: 206.095
• Hs Code.: 2930909090
• European Community (EC) Number: 674-685-5
• DSSTox Substance ID: DTXSID00366198
• Nikkaji Number: J83.152B
• Wikidata: Q82151319
• Mol file: 22179-73-3.mol

Synonyms:3,4-Dichlorothiobenzamide;22179-73-3;3,4-Dichlorobenzothioamide;3,4-dichlorobenzenecarbothioamide;3,4-dichloro-thiobenzamide;3,4-dichlorobenzene-1-carbothioamide;MFCD04973321;Benzenecarbothioamide,3,4-dichloro-;SCHEMBL4830385;DTXSID00366198;FLRBZGVTWSWQNV-UHFFFAOYSA-N;3,4-dichlorothiobenzamide, AldrichCPR;AKOS000273584;SB77928;3,4-bis(chloranyl)benzenecarbothioamide;AS-44301;CS-0205102;FT-0682136;EN300-59089;A815997;J-014569

Chemical Property of 3,4-Dichlorothiobenzamide

Chemical Property:

• Vapor Pressure: 0.000361mmHg at 25°C
• Melting Point: 138-142℃
• Refractive Index: 1.669
• Boiling Point: 318.4 °C at 760 mmHg
• Flash Point: 146.4 °C
• PSA: 58.11000
• Density: 1.473 g/cm³
• LogP: 3.32790
• Sensitive.: Air Sensitive
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 204.9519757
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,4-Dichlorothiobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-Dichlorothiobenzamide

There total 3 articles about 3,4-Dichlorothiobenzamide 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: 89.0%

3,4-dichloro-benzonitrile (6574-99-8) → 3,4-dichlorobenzothioamide (22179-73-3)

Guidance literature:

With sodium hydrogen sulfide; magnesium chloride; In N,N-dimethyl-formamide; at 40 ℃;

DOI:10.1021/acs.jafc.9b04093

Reference yield:

3,4-dichlorobenzamide (2670-38-4) → 3,4-dichlorobenzothioamide (22179-73-3)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; at 23 ℃; for 1h;

DOI:10.1016/j.bmc.2011.09.031

Reference yield:

→ 3,4-dichlorobenzothioamide (22179-73-3)

Guidance literature:

3.4-Dichlorbenzonitril, H2S;

upstream raw materials:

3,4-dichlorobenzamide

3,4-dichloro-benzonitrile

Downstream raw materials:

4-amino-6-(benzo[d][1,3]dioxol-5-yl)-2-((2-(3,4-dichlorophenyl)thiazol-4-yl)methylthio)pyrimidine-5-carbonitrile

3,5-bis(3,4-dichlorophenyl)-1,2,4-thiadiazole

methyl 4-(dibromomethyl)-2-(3,4-dichlorophenyl)thiazole-5-carboxylate

methyl 2-(3,4-dichlorophenyl)-4-methylthiazole-5-carboxylate

Refernces

• 1、 Louvel, Julien,Guo, Dong,Agliardi, Marta,Mocking, Tamara A. M.,Kars, Roland,Pham, Tan Phát,Xia, Lizi,De Vries, Henk,Brussee, Johannes,Heitman, Laura H.,Ijzerman, Adriaan P.. "Agonists for the adenosine A1 receptor with tunable residence time. a case for nonribose 4-amino-6-aryl-5-cyano-2-thiopyrimidines". supporting information. p. 3213 - 3222. Retrieved 2014/05/20.