4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one

Base Information

• Chemical Name: 4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one
• CAS No.: 35327-87-8
• Molecular Formula: C₁₉H₁₇NOS
• Molecular Weight: 307.416
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30699426
• Mol file: 35327-87-8.mol

Synonyms:DTXSID30699426;4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one

Chemical Property of 4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one

Chemical Property:

• Vapor Pressure: 1.39E-07mmHg at 25°C
• Refractive Index: 1.689
• Boiling Point: 429.6°Cat760mmHg
• Flash Point: 213.6°C
• PSA: 50.24000
• Density: 1.23g/cm³
• LogP: 4.22340
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 307.10308534
• Heavy Atom Count: 22
• Complexity: 450

Purity/Quality:

(2E,4Z)-4-(3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)-1-PHENYLBUT-2-EN-1-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=CC=CC=C2SC1=CC=CC(=O)C3=CC=CC=C3

Technology Process of 4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one

There total 5 articles about 4-(3-Ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one 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:

3-ethyl-2-(2-methylsulfanyl-vinyl)-benzothiazolium; methyl sulfate (104228-06-0) → 4-(3-ethyl-3H-benzothiazol-2-ylidene)-1-phenyl-but-2-en-1-one (35327-87-8)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N / ethanol / Heating

2: aq. HCl / Heating

With hydrogenchloride; triethylamine; In ethanol;

DOI:10.1007/BF00479953

Reference yield:

2-[2-(3-ethyl-3H-benzothiazol-2-ylidene)-ethylidene]-1-phenyl-butane-1,3-dione → 4-(3-ethyl-3H-benzothiazol-2-ylidene)-1-phenyl-but-2-en-1-one (35327-87-8)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1007/BF00479953

Reference yield:

benzoylacetaldehyde sodium salt (41125-10-4,20717-88-8) + 3-ethyl-2-methylbenzothiazolium p-toluenesulfonate (14933-76-7) → 4-(3-ethyl-3H-benzothiazol-2-ylidene)-1-phenyl-but-2-en-1-one (35327-87-8)

Guidance literature:

With pyridine;

DOI:10.1007/BF00479953

upstream raw materials:

benzoylacetaldehyde sodium salt

3-ethyl-2-methylbenzothiazolium p-toluenesulfonate

N-ethyl-2-methylbenzothiazolium iodide

3-ethyl-2-(2-methylsulfanyl-vinyl)-benzothiazolium; methyl sulfate

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