Ethyl 3-phenylisothiazole-5-carboxylate

Base Information

• Chemical Name: Ethyl 3-phenylisothiazole-5-carboxylate
• CAS No.: 27545-57-9
• Molecular Formula: C12H11NO2S
• Molecular Weight: 233.291
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00458380
• Nikkaji Number: J2.166.453G
• Wikidata: Q72476693
• Mol file: 27545-57-9.mol

Synonyms:Ethyl 3-phenylisothiazole-5-carboxylate;27545-57-9;Ethyl 3-phenyl-1,2-thiazole-5-carboxylate;5-Isothiazolecarboxylic acid, 3-phenyl-, ethyl ester;SCHEMBL10999510;DTXSID00458380;AKOS016008128;Ethyl3-phenylisothiazole-5-carboxylate;3-Phenylisothiazole-5-carboxylic acid ethyl ester;A846529

Chemical Property of Ethyl 3-phenylisothiazole-5-carboxylate

Chemical Property:

• Melting Point: 63-65℃
• PSA: 67.43000
• Density: 1.216
• LogP: 2.98680
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 233.05104977
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3-phenylisothiazole-5-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=NS1)C2=CC=CC=C2

Technology Process of Ethyl 3-phenylisothiazole-5-carboxylate

There total 3 articles about Ethyl 3-phenylisothiazole-5-carboxylate 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-phenyl-1,3,4-oxathiazol-2-one (5852-49-3) + propynoic acid ethyl ester (623-47-2) → ethyl 3-phenylisothiazole-5-carboxylate (27545-57-9) + ethyl 3-phenyl-1,2-thiazole-4-carboxylate (67049-00-7)

Guidance literature:

In 1,2-dichloro-benzene;

DOI:10.1021/jo00413a024

Reference yield:

benzamide (55-21-0,27208-38-4) → ethyl 3-phenylisothiazole-5-carboxylate (27545-57-9)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene

2: 1,2-dichloro-benzene

In 1,2-dichloro-benzene; toluene;

DOI:10.1021/jo00413a024

Reference yield:

N-benzyl-imidosulfurous acid difluoride (56973-71-8) + propynoic acid ethyl ester (623-47-2) → ethyl 3-phenylisothiazole-5-carboxylate (27545-57-9)

Guidance literature:

Multistep reaction; (i) NaF, 18-crown-6, PhCl, (ii) /BRN= 2085636/;

DOI:10.1021/jo01318a008

upstream raw materials:

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

propynoic acid ethyl ester

N-benzyl-imidosulfurous acid difluoride

benzamide

Downstream raw materials:

3-phenyl-1,2-thiazole-5-carboxylic acid

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