5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazole-2-thiol

Base Information

• Chemical Name: 5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazole-2-thiol
• CAS No.: 108413-50-9
• Molecular Formula: C9H5F3N2OS
• Molecular Weight: 246.213
• ChEMBL ID: CHEMBL2269231
• DSSTox Substance ID: DTXSID90603286
• Wikidata: Q82500631
• Mol file: 108413-50-9.mol

Synonyms:108413-50-9;5-(3-(trifluoromethyl)phenyl)-1,3,4-oxadiazole-2-thiol;5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazole-2-thione;5-[3-(Trifluoromethyl)phenyl]-1,3,4-oxadiazole-2(3H)-thione;SCHEMBL9820533;CHEMBL2269231;DTXSID90603286;AKOS009280526;CS-0253763;A801873;2-mercapto-5-(3'-trifluoromethylphenyl)-1,3,4-oxadiazole;5-(3-(trifluoromethyl)phenyl)-1,3,4-oxadiazole-2-thione

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

Chemical Property:

• Vapor Pressure: 0.00103mmHg at 25°C
• Boiling Point: 311.4°C at 760 mmHg
• Flash Point: 142.1°C
• Density: 1.447g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 246.00746845
• Heavy Atom Count: 16
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 3 articles about 5-(3-(Trifluoromethyl)phenyl)-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:

carbon disulfide (75-15-0,12122-00-8) + 3-(trifluoromethyl)benzene-1-carbohydrazide (22227-25-4) → 2-mercapto-5-(3'-trifluoromethylphenyl)-1,3,4-oxadiazole (108413-50-9)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1016/S0960-894X(96)00504-5

Reference yield:

3-(trifluoromethyl)benzoic acid (454-92-2) → 2-mercapto-5-(3'-trifluoromethylphenyl)-1,3,4-oxadiazole (108413-50-9)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid / Reflux

2: hydrazine hydrate / ethanol / Reflux

3: sodium hydroxide

With sulfuric acid; hydrazine hydrate; sodium hydroxide; In ethanol;

DOI:10.3906/kim-1901-45

Reference yield:

ethyl 3-(trifluoromethyl)benzoate (76783-59-0) → 2-mercapto-5-(3'-trifluoromethylphenyl)-1,3,4-oxadiazole (108413-50-9)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / ethanol / Reflux

2: sodium hydroxide

With hydrazine hydrate; sodium hydroxide; In ethanol;

DOI:10.3906/kim-1901-45

upstream raw materials:

carbon disulfide

3-(trifluoromethyl)benzene-1-carbohydrazide

3-(trifluoromethyl)benzoic acid

ethyl 3-(trifluoromethyl)benzoate