2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)-

Base Information

• Chemical Name: 2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)-
• CAS No.: 59483-97-5
• Molecular Formula: C16H16O4S
• Molecular Weight: 304.3608
• NSC Number: 278632
• ChEMBL ID: CHEMBL1964407

Synonyms:MLS000756621;2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)-;SMR000528827;NSC278632;59483-97-5;CHEMBL1964407;SCHEMBL14134579;HMS2880N20;NSC-278632

Chemical Property of 2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)-

Chemical Property:

• Vapor Pressure: 9.84E-11mmHg at 25°C
• Boiling Point: 502.8°C at 760 mmHg
• Flash Point: 257.9°C
• Density: 1.34g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 304.07693016
• Heavy Atom Count: 21
• Complexity: 396

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C=C(C)SC1=C(C2=CC=CC=C2C(=C1)O)O
• Isomeric SMILES: CCOC(=O)/C=C(\C)/SC1=C(C2=CC=CC=C2C(=C1)O)O

Technology Process of 2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)-

There total 3 articles about 2-Butenoic acid, 3-[(1,3-dihydroxy-2-naphthalenyl)thio]-, ethyl ester, (Z)- 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:

Ethyl-(Z)-β-(1,4-dihydroxynaphthyl-2-thio)-crotonat (59483-95-3) → Ethyl-(E)-β-(1,4-dihydroxynaphthyl-2-thio)-crotonat (59483-97-5)

Guidance literature:

With hydrogenchloride; acetic acid; at 75 ℃;

DOI:10.1246/bcsj.49.559

Reference yield:

Ethyl-(E)-β-(1,4-naphthochinonyl-2-thio)-crotonat (59484-01-4) → Ethyl-(E)-β-(1,4-dihydroxynaphthyl-2-thio)-crotonat (59483-97-5)

Guidance literature:

With acetic acid; zinc;

DOI:10.1246/bcsj.49.559

Reference yield:

3-thioxo-butyric acid ethyl ester (4394-96-1) + [1,4]naphthoquinone (130-15-4) → Ethyl-(E)-β-(1,4-dihydroxynaphthyl-2-thio)-crotonat (59483-97-5)

Guidance literature:

In ethanol; Heating;

DOI:10.1246/bcsj.49.559

upstream raw materials:

Ethyl-(E)-β-(1,4-naphthochinonyl-2-thio)-crotonat

Ethyl-(Z)-β-(1,4-dihydroxynaphthyl-2-thio)-crotonat

3-thioxo-butyric acid ethyl ester

[1,4]naphthoquinone

Downstream raw materials:

Ethyl-(E)-β-(1,4-naphthochinonyl-2-thio)-crotonat

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