Diethyl terephthaloylbisacetate

Base Information

• Chemical Name: Diethyl terephthaloylbisacetate
• CAS No.: 93-94-7
• Deprecated CAS: 448960-16-5
• Molecular Formula: C16H18 O6
• Molecular Weight: 306.315
• Hs Code.: 2918300090
• European Community (EC) Number: 202-289-0
• NSC Number: 50655
• UNII: 245KPZ3W9R
• DSSTox Substance ID: DTXSID4059095
• Nikkaji Number: J182.098B
• Wikidata: Q81988665
• Mol file: 93-94-7.mol

Synonyms:Diethyl terephthaloylbisacetate;93-94-7;DIETHYL TEREPHTHALOYLDIACETATE;Diethyl terephthaloyldiacetetate;ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate;Terephthaloyldiacetic acid, diethyl ester;245KPZ3W9R;Acetic acid, terephthaloyldi-, diethyl ester;Diethyl beta,beta'-dioxobenzene-1,4-dipropionate;EINECS 202-289-0;NSC 50655;NSC-50655;1,4-Benzenedipropanoic acid, beta,beta'-dioxo-, diethyl ester;1,4-Benzenedipropanoic acid, beta1,beta4-dioxo-, 1,4-diethyl ester;UNII-245KPZ3W9R;DTXSID4059095;NSC50655;1-Benzoylpiperidine-4-carboxylicacid;1, .beta.,.beta.'-dioxo-, diethyl ester;FT-0631474;diethyl-beta,beta'-dioxobenzen-1,4-dipropionat;diethyl 3,3'-(1,4-phenylene)bis(3-oxopropanoate);beta,beta'-Dioxo-1,4-benzenedipropanoic acid diethyl ester;1,4-Benzenedipropanoic acid, .beta.,.beta.'-dioxo-, diethyl ester

Chemical Property of Diethyl terephthaloylbisacetate

Chemical Property:

• Boiling Point: 427.6±30.0 °C(Predicted)
• PKA: 8.75±0.25(Predicted)
• Flash Point: 188oC
• PSA: 86.74000
• Density: 1.184±0.06 g/cm3(Predicted)
• LogP: 1.95840
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 306.11033829
• Heavy Atom Count: 22
• Complexity: 380

Purity/Quality:

99.90% ^*data from raw suppliers

DIETHYL TEREPHTHALOYLDIACETATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC=C(C=C1)C(=O)CC(=O)OCC

Technology Process of Diethyl terephthaloylbisacetate

There total 6 articles about Diethyl terephthaloylbisacetate 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%

diethyl 3,3’-benzene-1,4-diylbis-(3-oxopropanoate) → ethyl 3-(4-(3-ethoxy-3-oxo-propanoyl)phenyl)-3-oxo-propanoate (93-94-7)

Guidance literature:

With sulfuric acid; In ethanol; toluene; at 20 ℃;

DOI:10.1016/j.tetlet.2012.07.025

Reference yield: 50.0%

1,4-Diacetylbenzene (1009-61-6) + Diethyl carbonate (105-58-8,76619-83-5) → ethyl 3-(4-(3-ethoxy-3-oxo-propanoyl)phenyl)-3-oxo-propanoate (93-94-7)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 72h; Inert atmosphere;

DOI:10.1016/j.tet.2015.04.084

Reference yield:

→ ethyl 3-(4-(3-ethoxy-3-oxo-propanoyl)phenyl)-3-oxo-propanoate (93-94-7)

Guidance literature:

With ammonium chloride; ammonia;

upstream raw materials:

terephthaloyl chloride

1,4-Diacetylbenzene

Diethyl carbonate

Downstream raw materials:

3,3'-dioxo-3,3'-p-phenylene-di-propionic acid bis-(5-chloro-2,4-dimethoxy-anilide)

1,4-Diacetylbenzene

3,3'-dioxo-3,3'-p-phenylene-di-propionic acid bis-(4-chloro-anilide)

3,3'-dioxo-3,3'-p-phenylene-di-propionic acid dianilide