3-Bromoisothiazole

Base Information

• Chemical Name: 3-Bromoisothiazole
• CAS No.: 55512-82-8
• Molecular Formula: C3H2BrNS
• Molecular Weight: 164.026
• Hs Code.: 2934999090
• European Community (EC) Number: 691-027-2
• DSSTox Substance ID: DTXSID10571473
• Wikidata: Q72445949
• Mol file: 55512-82-8.mol

Synonyms:3-bromoisothiazole;55512-82-8;3-Bromo-1,2-thiazole;3-BROMO-ISOTHIAZOLE;MFCD07778378;ISOTHIAZOLE, 3-BROMO;SCHEMBL1426326;DTXSID10571473;OTNWEAKNUYQUKP-UHFFFAOYSA-N;AKOS006286135;CS-W005994;PS-5051;SB37646;AC-29635;SY039106;A18899;EN300-116063;J-512111;5-NITRO-2-(1-PYRROLIDINYL)BENZENECARBOXYLICACID

Chemical Property of 3-Bromoisothiazole

Chemical Property:

• Vapor Pressure: 77.191mmHg at 25°C
• Refractive Index: 1.605
• Boiling Point: 85.581 °C at 760 mmHg
• PKA: -0.49±0.12(Predicted)
• Flash Point: 5.56 °C
• PSA: 41.13000
• Density: 1.857 g/cm³
• LogP: 1.90560
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.90913
• Heavy Atom Count: 6
• Complexity: 50.1

Purity/Quality:

97% ^*data from raw suppliers

3-Bromoisothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSN=C1Br

Technology Process of 3-Bromoisothiazole

There total 1 articles about 3-Bromoisothiazole 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: 81.0%

3-hydroxyisothiazole (1003-07-2) → 3-bromo-1,2-thiazole (55512-82-8)

Guidance literature:

With phosphorus pentabromide; In formic acid; at -70 - 50 ℃;

DOI:10.1007/BF02495138

Reference yield: 72.0%

3-bromo-1,2-thiazole (55512-82-8) + 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1384855-68-8) → 3-amino-4-(isothiazol-3-yl)benzonitrile

Guidance literature:

With potassium phosphate; methanesulfonic acid(2-dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II); In 1,4-dioxane; water; at 80 ℃; for 2h; Inert atmosphere;

Reference yield: 50.0%

3-bromo-1,2-thiazole (55512-82-8) + 5-amino-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile → 5-amino-2-fluoro-4-(isothiazol-3-yl)benzonitrile

Guidance literature:

With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; In 1,4-dioxane; water; at 80 ℃; for 1h; Inert atmosphere;

upstream raw materials:

3-hydroxyisothiazole