5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol

Base Information

• Chemical Name: 5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
• CAS No.: 41491-54-7
• Molecular Formula: C8H5 Cl N2 O S
• Molecular Weight: 212.659
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00366057
• Nikkaji Number: J920.505E
• Wikidata: Q82151121
• ChEMBL ID: CHEMBL2269010
• Mol file: 41491-54-7.mol

Synonyms:5-(3-chlorophenyl)-1,3,4-oxadiazole-2-thiol;41491-54-7;5-(3-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione;5-(3-chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione;CHEMBL2269010;DTXSID00366057;BDBM152491;STK038270;STL360308;TOD100088;AKOS000295860;AKOS001074613;CCG-112684;EN300-12285;Z55879411;F0919-2732;F2146-0010;5-(3'-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione (10);5-(3-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Chemical Property of 5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol

Chemical Property:

• Vapor Pressure: 0.00223mmHg at 25°C
• Boiling Point: 289.2°C at 760 mmHg
• Flash Point: 128.7°C
• PSA: 77.72000
• Density: 1.53g/cm³
• LogP: 2.67870
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.9811117
• Heavy Atom Count: 13
• Complexity: 257

Purity/Quality:

98%Min ^*data from raw suppliers

5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=NNC(=S)O2
• Uses: 5-(3-Chlorophenyl)-1,3,4-oxadiaole-2-thiol is a reagent commonly used in the synthesis of molecules with antibacterial activity.

Technology Process of 5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol

There total 13 articles about 5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol 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: 95.0%

carbon disulfide (75-15-0,12122-00-8) + 3-chlorobenzhydrazide (1673-47-8) → 5-(3'-chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione (41491-54-7)

Guidance literature:

With aluminum oxide; potassium hydroxide; In ethanol; for 0.116667h; Microwave irradiation;

DOI:10.1016/j.bioorg.2015.04.003

Reference yield: 89.0%

carbon disulfide (75-15-0,12122-00-8) + 3-chlorobenzhydrazide (1673-47-8) → 5-(3-chlorophenyl)-[1,3,4]oxadiazole-2-thiol (41491-54-7)

Guidance literature:

With potassium hydroxide; In ethanol; for 20h; Reflux;

DOI:10.1021/acs.jmedchem.5b00608

Reference yield: 86.12%

→ 5-(3-chlorophenyl)-[1,3,4]oxadiazole-2-thiol (41491-54-7)

Guidance literature:

With potassium hydroxide; In ethanol; at 80 ℃; for 3h; Cooling with ice;

upstream raw materials:

carbon disulfide

3-chlorobenzhydrazide

3-chloro-benzoic acid ethyl ester

methyl 3-chlorobenzoate

Downstream raw materials:

[5-(3-Chloro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid

2-(3-chlorophenyl)-5-((1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)methylthio)-1,3,4-oxadiazole