4-Iodoisothiazole

Base Information

• Chemical Name: 4-Iodoisothiazole
• CAS No.: 49602-28-0
• Molecular Formula: C3H2INS
• Molecular Weight: 211.0241
• European Community (EC) Number: 868-868-0
• DSSTox Substance ID: DTXSID20447256
• Wikidata: Q82266102
• Mol file: 49602-28-0.mol

Synonyms:4-Iodoisothiazole;49602-28-0;4-Iodo-isothiazole;4-iodo-1,2-thiazole;Isothiazole, 4-iodo-;C3H2INS;SCHEMBL14654112;DTXSID20447256;ORPLUOOTMBZERD-UHFFFAOYSA-N;ZBA60228;MFCD11110310;STL433211;AKOS016347697;SB37351;BS-38078;CS-0340279;EN300-316708

Chemical Property of 4-Iodoisothiazole

Chemical Property:

• Boiling Point: 116.4 °C at 760 mmHg
• PKA: 1.92±0.22(Predicted)
• Flash Point: 24.2 °C
• PSA: 41.13000
• Density: 2.239 g/cm³
• LogP: 1.74770
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 210.89527
• Heavy Atom Count: 6
• Complexity: 50.1

Purity/Quality:

99% ^*data from raw suppliers

4-Iodoisothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NS1)I

Technology Process of 4-Iodoisothiazole

There total 1 articles about 4-Iodoisothiazole 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:

→ 4-iodoisothiazole (49602-28-0)

Guidance literature:

4-Amino-3-methyl-isothiazole, 1. via diazonium cpd., 2. aq.KI ;

DOI:10.1039/jr9640000446

Reference yield:

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 4-iodoisothiazole (49602-28-0) → isothiazol-4-carboxaldehyde (822-54-8)

Guidance literature:

With ethylmagnesium bromide; Yield given. Multistep reaction; 1.) CH₂Cl₂, ether, 20 deg C, 2 h, 2.) CH₂Cl₂, ether, 20 deg C, 64 h;

DOI:10.1080/00397919508013841

Reference yield:

phenylacetaldehyde (122-78-1) + 4-iodoisothiazole (49602-28-0) → 1-Isothiazol-4-yl-2-phenyl-ethanol

Guidance literature:

With ethylmagnesium bromide; Yield given. Multistep reaction; 1.) CH₂Cl₂, ether, 20 deg C, 2 h, 2.) CH₂Cl₂, ether, 20 deg C, 16 h;

DOI:10.1080/00397919508013841

Downstream raw materials:

isothiazol-4-carboxaldehyde