2-Bromo-5-phenyl-1,3,4-thiadiazole

Base Information

• Chemical Name: 2-Bromo-5-phenyl-1,3,4-thiadiazole
• CAS No.: 53645-95-7
• Molecular Formula: C8H5BrN2S
• Molecular Weight: 241.111
• Hs Code.: 2934999090
• European Community (EC) Number: 675-618-2
• DSSTox Substance ID: DTXSID50518261
• Wikidata: Q72511390
• Mol file: 53645-95-7.mol

Synonyms:2-Bromo-5-phenyl-1,3,4-thiadiazole;53645-95-7;2-bromo-5-phenyl-[1,3,4]thiadiazole;MFCD08436697;SCHEMBL928937;DTXSID50518261;NVQXBSUUWVZRCA-UHFFFAOYSA-N;2-bromo 5-phenyl-1,3,4-thiadiazole;AKOS005258679;AB45010;FS-5054;AMY202003267;SY064227;CS-0373012;2-Bromo-5-phenyl-1,3,4-thiadiazole, 97%;D97573;EN300-120601;A829701

Chemical Property of 2-Bromo-5-phenyl-1,3,4-thiadiazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 86-88 °C
• Refractive Index: 1.643
• Boiling Point: 345.925 °C at 760 mmHg
• PKA: -1.88±0.10(Predicted)
• Flash Point: 163.01 °C
• PSA: 54.02000
• Density: 1.642 g/cm³
• LogP: 2.96760
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.93568
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Bromo-5-phenyl-[1,3,4]thiadiazole 95.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(S2)Br

Technology Process of 2-Bromo-5-phenyl-1,3,4-thiadiazole

There total 11 articles about 2-Bromo-5-phenyl-1,3,4-thiadiazole 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: 94.0%

2-amino-5-phenyl-1,3,4-thiadiazole (2002-03-1) → 2-bromo-5-phenyl-1,3,4-thiadiazole (53645-95-7)

Guidance literature:

With copper(ll) bromide; isopentyl nitrite; In acetonitrile; at 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2004.07.132

Reference yield: 83.0%

→ 2-bromo-5-phenyl-1,3,4-thiadiazole (53645-95-7)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

With bromine; In tetrahydrofuran; hexane; for 1h;

Reference yield: 74.0%

2-amino-5-phenyl-1,3,4-thiadiazole sulfate (312619-47-9,340169-03-1) → 2-bromo-5-phenyl-1,3,4-thiadiazole (53645-95-7)

Guidance literature:

2-amino-5-phenyl-1,3,4-thiadiazole sulfate; With hydrogen bromide; sodium nitrite; In water; at 5 ℃; for 0.25h;

With copper(I) bromide; at 5 - 20 ℃; for 16h;

upstream raw materials:

5-phenyl-1,3,4-thiadiazolin-2-one

2-amino-5-phenyl-1,3,4-thiadiazole

2-amino-5-phenyl-1,3,4-thiadiazole sulfate

2,5-dibromo-1,3,4-thiadiazole

Downstream raw materials:

2-(4'-methoxyphenyl)-5-phenyl-1,3,4-thiadiazole

2-(-6-Decyloxy-2-fluoropyrid-3-yl)-5-phenyl-1,3,4-thiadiazole

Refernces

• 1、 Wang, Dong,Hong, Ren-Yuan,Guo, Mengyao,Liu, Yi,Chen, Nianhang,Li, Xun,Kong, De-Xin. "Novel C7-substituted coumarins as selective monoamine oxidase inhibitors: Discovery, synthesis and theoretical simulation". . . Retrieved 2019/11/19.
• 2、 -. "AZAADAMANTANE FORMATE ESTER AND PROCESS FOR PREPARING AZAADAMANTANE DERIVATIVES". . . Retrieved 2014/09/30.