Methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

Base Information

• Chemical Name: Methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
• CAS No.: 39757-35-2
• Molecular Formula: C11H9ClO4
• Molecular Weight: 240.643
• Hs Code.: 2918300090
• European Community (EC) Number: 888-924-8
• NSC Number: 208710
• DSSTox Substance ID: DTXSID60308736
• Nikkaji Number: J1.245.919J
• Wikidata: Q82056764
• Mol file: 39757-35-2.mol

Synonyms:methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate;39757-35-2;4-(4-Chloro-phenyl)-2,4-dioxo-butyric acid methyl ester;NSC 208710;NSC208710;methyl-4-[4-(chloro)phenyl]-2,4-dioxobutanoate;methyl 4-chlorobenzoylpyruvate;SCHEMBL6025903;DTXSID60308736;BBL029821;MFCD03001315;STK313132;AKOS000117720;3N-606S;NSC-208710;BB 0219196;CS-0134493;FT-0680292;EN300-11098;F78722;methyl 4-[4-(chloro)phenyl]-2,4-dioxobutanoate;A873572;methyl 4-[4-(chloro) phenyl]-2,4-dioxobutanoate;methyl-4-[4-(chloro)phenyl]-2.4-dioxo-butanoate;SR-01000058943;J-522241;SR-01000058943-1;Z57033935;F2161-0041;4-Chloro-alpha,gamma-dioxobenzenebutyric acid methyl ester

Chemical Property of Methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

Chemical Property:

• Vapor Pressure: 1.95E-06mmHg at 25°C
• Melting Point: 118-120oC
• Boiling Point: 381.9°Cat760mmHg
• PKA: 5.66±0.25(Predicted)
• Flash Point: 164.9°C
• PSA: 63.60000
• Density: 1.314g/cm³
• LogP: 2.13760
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 240.0189365
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

98%min ^*data from raw suppliers

Methyl4-(4-chlorophenyl)-2,4-dioxobutanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(=O)CC(=O)C1=CC=C(C=C1)Cl

Technology Process of Methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

There total 3 articles about Methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate 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: 82.13%

→ methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (39757-35-2)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

In tetrahydrofuran; at -78 - 20 ℃; Inert atmosphere;

Reference yield: 76.0%

Dimethyl oxalate (553-90-2) + para-chloroacetophenone (99-91-2) → methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (39757-35-2)

Guidance literature:

With sodium methylate; In methanol; for 16h; Ambient temperature;

DOI:10.1021/jm960803q

Reference yield:

ethyl oxylate + para-chloroacetophenone (99-91-2) → methyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (39757-35-2)

Guidance literature:

With sulfuric acid; sodium; In ethanol;

upstream raw materials:

Dimethyl oxalate

para-chloroacetophenone

Downstream raw materials:

3-[2-(4-Chloro-phenyl)-2-oxo-eth-(E)-ylidene]-2-oxo-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile

(Z)-3-(4-chlorophenacylidene)-1-phenyl-1,2,3,4-tetrahydroquinoxalin-2-one

4-(4-Chloro-benzoyl)-3-hydrazono-1,5-diphenyl-pyrrolidin-2-one

3-(4-Chloro-phenyl)-4,5-diphenyl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

Refernces

• 1、 Ye, Jiqing,Yang, Xiao,Xu, Min,Chan, Paul Kay-sheung,Ma, Cong. "Novel N-Substituted oseltamivir derivatives as potent influenza neuraminidase inhibitors: Design, synthesis, biological evaluation, ADME prediction and molecular docking studies". . . Retrieved 2019/09/06.
• 2、 -. "CYCLIC SULFAMIDE COMPOUNDS AND METHODS OF USING SAME". Page/Page column 61; 69; 135. . Retrieved 2018/09/21.