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

Base Information

• Chemical Name: 5-(2-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
• CAS No.: 23766-27-0
• Molecular Formula: C8H5ClN2OS
• Molecular Weight: 212.659
• Hs Code.: 2934999090
• European Community (EC) Number: 873-176-7
• NSC Number: 671922
• DSSTox Substance ID: DTXSID30354467
• Nikkaji Number: J920.504G
• ChEMBL ID: CHEMBL2269009
• Mol file: 23766-27-0.mol

Synonyms:5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thiol;23766-27-0;5-(2-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione;NSC671922;5-(2-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione;ChemDiv2_000130;1,3,4-Oxadiazole-2(3H)-thione,5-(2-chlorophenyl)-;SCHEMBL9059010;CHEMBL2269009;DTXSID30354467;HMS1369F20;CCG-15889;MFCD00462866;STK281630;TOD100087;AKOS000116327;AKOS000593725;NSC-671922;EU-0003086;FT-0683620;EN300-03494;AG-690/34442036;5-(2-chlorophenyl)-1,3,4-oxadiazol-2-ylhydrosulfide;Z55879308;F0451-7227;F2146-0009;5-(2-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

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

Chemical Property:

• Vapor Pressure: 0.00283mmHg at 25°C
• Melting Point: 171-172 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.705
• Boiling Point: 285.3 °C at 760 mmHg
• PKA: 4.09±0.70(Predicted)
• Flash Point: 126.3 °C
• PSA: 77.72000
• Density: 1.53 g/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-(2-chlorophenyl)-1,3,4-oxadiazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NNC(=S)O2)Cl

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

There total 17 articles about 5-(2-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: 87.0%

carbon disulfide (75-15-0,12122-00-8) + 2-chlorobenzoylhydrazide (5814-05-1) → 2-mercapto-5-(2-chlorophenyl)-1,3,4-oxadiazole (23766-27-0)

Guidance literature:

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

DOI:10.1021/acs.jmedchem.5b00608

Reference yield: 86.0%

Thiram (137-26-8,93196-73-7) + 2-chlorobenzoylhydrazide (5814-05-1) → 2-mercapto-5-(2-chlorophenyl)-1,3,4-oxadiazole (23766-27-0)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2005.05.011

Reference yield: 86.0%

→ 2-mercapto-5-(2-chlorophenyl)-1,3,4-oxadiazole (23766-27-0)

Guidance literature:

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

upstream raw materials:

C₈H₆ClN₂OS₂^(1-)*K⁽¹⁺⁾

Thiram

2-chlorobenzoylhydrazide

methyl chlorobenzoate

Downstream raw materials:

C₁₀H₈BrClN₂OS

4-(5-(2-chlorophenyl)-1,3,4-oxadiazol-2-ylthio)but-2-ynyl 4-fluorobenzoate

2-chloro-5-[[(5-(o-chlorophenyl)-1,3,4-oxadiazol-2-yl)thio]methyl]pyridine

C₁₅H₁₁ClN₄O₂