3-Phenylisothiazole-4-carboxylic acid

Base Information

• Chemical Name: 3-Phenylisothiazole-4-carboxylic acid
• CAS No.: 18160-82-2
• Molecular Formula: C10H7NO2S
• Molecular Weight: 205.237
• European Community (EC) Number: 865-744-8
• DSSTox Substance ID: DTXSID60498247
• Mol file: 18160-82-2.mol

Synonyms:18160-82-2;3-phenylisothiazole-4-carboxylic acid;3-Phenyl-1,2-thiazole-4-carboxylic acid;4-Isothiazolecarboxylic acid, 3-phenyl-;SCHEMBL11550969;DTXSID60498247;3-phenylisothiazole-4-carboxylicacid;AKOS017555502;EN300-734965

Chemical Property of 3-Phenylisothiazole-4-carboxylic acid

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.01974964
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

97% ^*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=C2C(=O)O

Technology Process of 3-Phenylisothiazole-4-carboxylic acid

There total 7 articles about 3-Phenylisothiazole-4-carboxylic acid 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-phenyl-1,2-thiazole-4-carboxylic acid (18160-82-2)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20 ℃; for 4h;

Reference yield:

5-phenyl-1,3,4-oxathiazol-2-one (5852-49-3) → 3-phenyl-1,2-thiazole-4-carboxylic acid (18160-82-2)

Guidance literature:

Multi-step reaction with 3 steps

1: chlorobenzene

2: aq. NaOH

3: 1,2-dichloro-benzene / Heating

With sodium hydroxide; In chlorobenzene; 1,2-dichloro-benzene;

DOI:10.1021/jo00413a024

Reference yield:

3-phenyl-isothiazole-4,5-dicarboxylic acid (27545-54-6) → 3-phenyl-1,2-thiazole-4-carboxylic acid (18160-82-2)

Guidance literature:

In 1,2-dichloro-benzene; Heating;

DOI:10.1021/jo00413a024

upstream raw materials:

3-phenyl-isothiazole-4,5-dicarboxylic acid

benzamide

5-phenyl-1,3,4-oxathiazol-2-one

Downstream raw materials:

ethyl 3-phenyl-1,2-thiazole-4-carboxylate

(3-phenyl-isothiazol-4-yl)-acetonitrile

5-bromo-3-phenyl-isothiazole-4-carboxylic acid

3-phenylisothiazole-4-carbonyl chloride