5-Bromo-3-phenylisothiazole

Base Information

• Chemical Name: 5-Bromo-3-phenylisothiazole
• CAS No.: 13363-44-5
• Molecular Formula: C₉H₆BrNS
• Molecular Weight: 240.123
• DSSTox Substance ID: DTXSID00700215
• Wikidata: Q82631444
• Mol file: 13363-44-5.mol

Synonyms:5-BROMO-3-PHENYLISOTHIAZOLE;13363-44-5;5-bromo-3-phenyl-1,2-thiazole;SCHEMBL17723443;DTXSID00700215;CS-0119503;FT-0731000

Chemical Property of 5-Bromo-3-phenylisothiazole

Chemical Property:

• Boiling Point: 233.3±33.0 °C(Predicted)
• PKA: 1.48±0.20(Predicted)
• PSA: 41.13000
• Density: 1.563±0.06 g/cm3(Predicted)
• LogP: 3.57260
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.94043
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Bromo-3-phenylisothiazole

There total 4 articles about 5-Bromo-3-phenylisothiazole 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:

3-phenyl-3-iminothiopropionamide (16187-91-0) → 5-bromo-3-phenyl-isothiazole (13363-44-5)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₂O₂ / diethyl ether / 15.75 h

2: (i) NaNO₂, aq.H₃PO₄, (ii) Cu-bronze, aq. HBr

With dihydrogen peroxide; In diethyl ether;

DOI:10.1002/hlca.19660490808

Reference yield:

5-amino-3-phenylisothiazole (14208-52-7) → 5-bromo-3-phenyl-isothiazole (13363-44-5)

Guidance literature:

Multistep reaction; (i) NaNO₂, aq.H₃PO₄, (ii) Cu-bronze, aq. HBr;

DOI:10.1002/hlca.19660490808

Reference yield:

3-phenylisothiazole (10514-34-8) → 5-bromo-3-phenyl-isothiazole (13363-44-5)

Guidance literature:

Multistep reaction; (i) nBuLi, THF, hexane, (ii) Br₂;

DOI:10.1002/hlca.19660490808

upstream raw materials:

5-amino-3-phenylisothiazole

3-phenylisothiazole

3-phenyl-3-iminothiopropionamide

3-phenyl-1,2-thiazole-5-carboxylic acid

Downstream raw materials:

3-phenyl-1,2-thiazole-5-carboxylic acid

3-phenyl-isothiazole-5-carbonitrile

3-phenylisothiazole

3-phenyl-5-methylisothiazole