3,5-Dimethyl-4-isothiazolecarboxaldehyde

Base Information

• Chemical Name: 3,5-Dimethyl-4-isothiazolecarboxaldehyde
• CAS No.: 91367-85-0
• Molecular Formula: C₆H₇NOS
• Molecular Weight: 141.194
• European Community (EC) Number: 831-874-9
• Mol file: 91367-85-0.mol

Synonyms:91367-85-0;3,5-DIMETHYL-1,2-THIAZOLE-4-CARBALDEHYDE;3,5-dimethyl-4-isothiazolecarboxaldehyde;SCHEMBL5093342;PMEOYORKAODRHH-UHFFFAOYSA-N;3,5-Dimethylisothiazole-4-carbaldehyde;EN300-364990;Z1216816081

Chemical Property of 3,5-Dimethyl-4-isothiazolecarboxaldehyde

Chemical Property:

• PSA: 58.20000
• LogP: 1.57240
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.02483502
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

99%min ^*data from raw suppliers

3,5-DIMETHYL-4-ISOTHIAZOLECARBOXALDEHYDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=NS1)C)C=O

Technology Process of 3,5-Dimethyl-4-isothiazolecarboxaldehyde

There total 4 articles about 3,5-Dimethyl-4-isothiazolecarboxaldehyde 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: 78.0%

3,5-dimethyl-4-isothiazolylcarbonitrile (13950-66-8) → 3,5-dimethyl-4-isothiazolylcarboxyaldehyde (91367-85-0)

Guidance literature:

With triisobutylaluminum; In benzene; for 8h; Heating;

Reference yield:

3,5-dimethyl-4-iodoisothiazole (113234-27-8) → 3,5-dimethyl-4-isothiazolylcarboxyaldehyde (91367-85-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / 0.5 h / 200 °C

2: 78 percent / triisobutylaluminum hydride / benzene / 8 h / Heating

With triisobutylaluminum; In benzene;

Reference yield:

3,5-dimethyl-4-iodoisothiazole (113234-27-8) → 3,5-dimethyl-4-isothiazolylcarboxyaldehyde (91367-85-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / 0.5 h / 200 °C

2: 75 percent / diisobutylaluminium hydride / toluene / 1.) -78 deg C, 8 h; 2.) 0 deg C

With diisobutylaluminium hydride; In toluene;

upstream raw materials:

3,5-dimethyl-4-isothiazolylcarbonitrile

3,5-dimethyl-4-iodoisothiazole

Downstream raw materials:

1-(3,5-dimethyl-4-isothiazolyl)-1-hydroxy-2-phenylethane

(3,5-dimethyl-4-isothiazolyl)methyl-p-tolyl sulphone

phenyl-(3,5-dimethyl-4-isothiazolyl)methanol

Z-1-(3,5-dimethyl-4-isothiazolyl)-2-phenylethylene

Refernces

• 1、 Alberola, Angel,Alonso, Felisa,Cuadrado, Purificacion,Sanudo, M. Carmen. "PRODUCTION AND TRANSFORMATION OF CARBANIONS DERIVED FROM C4α - FUNCTIONALIZED 3,5-DIMETHYLISOTHIAZOLES". . p. 461 - 468. Retrieved 2007/10/02.