1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-

Base Information

• Chemical Name: 1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-
• CAS No.: 81963-77-1
• Molecular Formula: C₁₅H₁₁Br₂N₃O₂S
• Molecular Weight: 457.145
• Mol file: 81963-77-1.mol

Synonyms:BRN 4562668;1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-;81963-77-1;5-(3,5-Dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-1,3,4-oxadiazole-2(3H)-thione;C15H11Br2N3O2S;C15-H11-Br2-N3-O2-S;LS-99206

Chemical Property of 1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-

Chemical Property:

• Vapor Pressure: 1.56E-08mmHg at 25°C
• Boiling Point: 456.9°Cat760mmHg
• Flash Point: 230.1°C
• Density: 1.93g/cm³
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 456.89182
• Heavy Atom Count: 23
• Complexity: 474

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NCN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O

Technology Process of 1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)-

There total 4 articles about 1,3,4-Oxadiazole-2(3H)-thione, 5-(3,5-dibromo-2-hydroxyphenyl)-3-((phenylamino)methyl)- 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: 60.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 5-(2-Hydroxy-3,5-dibromophenyl)-1,3,5-oxadiazole-2-thione (81963-76-0) + aniline (62-53-3) → 5-(3,5-Dibromo-2-hydroxy-phenyl)-3-phenylaminomethyl-3H-[1,3,4]oxadiazole-2-thione (81963-77-1)

Guidance literature:

In ethanol; for 1h;

DOI:10.1002/jhet.5570190103

Reference yield:

3,5-dibromo-2-hydroxymethyl benzoate (21702-79-4) → 5-(3,5-Dibromo-2-hydroxy-phenyl)-3-phenylaminomethyl-3H-[1,3,4]oxadiazole-2-thione (81963-77-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / 60percent hydrazine hydrate / methanol / 0.33 h / Heating

2: 70 percent / ethanol / Heating

3: 60 percent / ethanol / 1 h

With hydrazine hydrate; In methanol; ethanol;

DOI:10.1002/jhet.5570190103

Reference yield:

methyl salicylate (119-36-8,8024-54-2) → 5-(3,5-Dibromo-2-hydroxy-phenyl)-3-phenylaminomethyl-3H-[1,3,4]oxadiazole-2-thione (81963-77-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 80 percent / Br₂ / acetic acid / 1 h / Ambient temperature

2: 80 percent / 60percent hydrazine hydrate / methanol / 0.33 h / Heating

3: 70 percent / ethanol / Heating

4: 60 percent / ethanol / 1 h

With bromine; hydrazine hydrate; In methanol; ethanol; acetic acid;

DOI:10.1002/jhet.5570190103

upstream raw materials:

formaldehyd

5-(2-Hydroxy-3,5-dibromophenyl)-1,3,5-oxadiazole-2-thione

aniline

3,5-dibromo-2-hydroxymethyl benzoate

Refernces