4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol

Base Information

• Chemical Name: 4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol
• CAS No.: 69829-90-9
• Molecular Formula: C8H6 N2 O2 S
• Molecular Weight: 194.214
• NSC Number: 524081
• DSSTox Substance ID: DTXSID10419765
• Nikkaji Number: J1.708.484D
• Wikidata: Q82230951
• ChEMBL ID: CHEMBL397836
• Mol file: 69829-90-9.mol

Synonyms:4-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol;69829-90-9;4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol;CHEMBL397836;5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione;5-(4-HYDROXYPHENYL)-3H-1,3,4-OXADIAZOLE-2-THIONE;5-[4-hydroxyphenyl]-1,3,4-oxadiazole-2(3H)-thione;NSC524081;SCHEMBL9364714;DTXSID10419765;BDBM152488;BDBM50320723;CCG-15190;MFCD00805045;STK500343;STL445233;TOD100105;AKOS000266365;AKOS000678522;NSC-524081;LS-02197;PD182404;CS-0206230;SR-01000390894;SR-01000390894-1;5(4'-Hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione (6);5-(4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Chemical Property of 4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol

Chemical Property:

• Vapor Pressure: 0.0242mmHg at 25°C
• Boiling Point: 248.5°C at 760 mmHg
• Flash Point: 104.1°C
• PSA: 94.14000
• Density: 1.52g/cm³
• LogP: 2.10480
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.01499861
• Heavy Atom Count: 13
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

4-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NNC(=S)O2)O

Technology Process of 4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol

There total 17 articles about 4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol 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: 93.0%

carbon disulfide (75-15-0,12122-00-8) + 4-hydroxybenzoic acid hydrazide (5351-23-5) → 5-(4-hydroxy-phenyl)-[1,3,4]-oxadiazole-2-thiol (69829-90-9)

Guidance literature:

With potassium hydroxide; In ethanol; N,N-dimethyl-formamide; at 85 ℃; for 18h; Inert atmosphere;

Reference yield: 91.0%

carbon disulfide (75-15-0,12122-00-8) + 4-hydroxybenzoic acid hydrazide (5351-23-5) → 5-[4-hydroxyphenyl]-1,3,4-oxadiazole-2(3H)-thione (69829-90-9)

Guidance literature:

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

DOI:10.1016/j.bioorg.2015.04.003

Reference yield: 81.12%

→ 5-(4-hydroxy-phenyl)-[1,3,4]-oxadiazole-2-thiol (69829-90-9)

Guidance literature:

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

upstream raw materials:

carbon disulfide

4-hydroxybenzoic acid hydrazide

4-hydroxy-benzoic acid

Ethyl 4-hydroxybenzoate

Downstream raw materials:

4-(5-Butylsulfanyl-[1,3,4]oxadiazol-2-yl)-phenol

4-(5-Propylsulfanyl-[1,3,4]oxadiazol-2-yl)-phenol

3-[1-(3,4-Dichloro-phenylamino)-ethyl]-5-(4-hydroxy-phenyl)-3H-[1,3,4]oxadiazole-2-thione

3-[(3,4-Dichloro-phenylamino)-methyl]-5-(4-hydroxy-phenyl)-3H-[1,3,4]oxadiazole-2-thione

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