4-Methylisothiazole

Base Information

• Chemical Name: 4-Methylisothiazole
• CAS No.: 693-90-3
• Molecular Formula: C4H5NS
• Molecular Weight: 99.1564
• Hs Code.: 2934999090
• European Community (EC) Number: 835-189-6
• DSSTox Substance ID: DTXSID20219359
• Nikkaji Number: J100.723H
• Wikidata: Q83096282
• Mol file: 693-90-3.mol

Synonyms:4-Methylisothiazole;693-90-3;4-methyl-1,2-thiazole;4-METHYL-ISOTHIAZOLE;Isothiazole, 4-methyl-;DTXSID20219359;MFCD11501471;AKOS006322899;AS-6215;CS-0262518;EN300-82994;A904145

Chemical Property of 4-Methylisothiazole

Chemical Property:

• Vapor Pressure: 331mmHg at 25°C
• Boiling Point: 47.8°C at 760 mmHg
• PSA: 41.13000
• Density: 1.121g/cm³
• LogP: 1.45150
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 99.01427034
• Heavy Atom Count: 6
• Complexity: 46.8

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-isothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CSN=C1

Technology Process of 4-Methylisothiazole

There total 3 articles about 4-Methylisothiazole 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:

5-methylthiazole (3581-89-3) → 4-methylisothiazole (693-90-3)

Guidance literature:

With trifluoroacetic acid; Ambient temperature; Irradiation;

DOI:10.1021/jo00064a033

Reference yield:

3-chloro-2-methyl-propionaldehyde (61737-77-7) → 4-methylisothiazole (693-90-3)

Guidance literature:

With ammonium thiocyanate;

DOI:10.1021/jo980936e

Reference yield:

→ 4-methylisothiazole (693-90-3)

Guidance literature:

upstream raw materials:

5-methylthiazole

3-chloro-2-methyl-propionaldehyde

Downstream raw materials:

(2-Chloro-phenyl)-(4-methyl-isothiazol-5-yl)-methanol

2-Isothiazol-4-yl-1,1-diphenyl-ethanol

4-Methylthiazole

Refernces

• 1、 Pavlik, James W.,Pandit, Chennagiri R.,Samuel, Christopher J.,Day, A. Colin. "Phototransposition Chemistry of Methylisothiazoles and Methylthiazoles". . p. 3407 - 3410. Retrieved 2007/10/02.