Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate

Base Information

• Chemical Name: Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate
• CAS No.: 4660-46-2
• Molecular Formula: C₁₆H₁₃ClO₅
• Molecular Weight: 320.729
• NSC Number: 121722
• DSSTox Substance ID: DTXSID20963825
• Nikkaji Number: J1.190.315K
• ChEMBL ID: CHEMBL321046
• Mol file: 4660-46-2.mol

Synonyms:CHEMBL321046;4660-46-2;ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate;NSC121722;DTXSID20963825;BDBM50081843;AKOS024341180;NSC-121722;Ethyl 2-(3-chloro-1,4-dioxo(2-naphthyl))-3-oxobutanoate;ethyl 2-(3-chloro-1,4-dioxo-2-naphthyl)-3-oxo-butanoate;ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-3-oxobutanoate;2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-3-oxo-butyric acid ethyl ester

Chemical Property of Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 3.9E-08mmHg at 25°C
• Boiling Point: 445.6°C at 760 mmHg
• Flash Point: 174.3°C
• Density: 1.37g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 320.0451512
• Heavy Atom Count: 22
• Complexity: 563

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C

Technology Process of Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate

There total 3 articles about Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate 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: 75.0%

2-chloro-1,4-naphthoquinone (1010-60-2) + ethyl 2-chloro-3-oxo-butyrate (609-15-4) → 2-[acetyl-(ethoxycarbonyl)]methyl-3-chloro-1,4-naphthoquinone (4660-46-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 5 - 20 ℃; for 0.25h;

DOI:10.1016/S0040-4020(01)00962-0

Reference yield:

2,3-Dichloro-1,4-naphthoquinone (117-80-6) + sodium ethyl acetylacetate enolate (1007476-32-5) → 2-[acetyl-(ethoxycarbonyl)]methyl-3-chloro-1,4-naphthoquinone (4660-46-2)

Guidance literature:

With ethanol;

Reference yield:

→ 2-[acetyl-(ethoxycarbonyl)]methyl-3-chloro-1,4-naphthoquinone (4660-46-2)

Guidance literature:

2,3-Dichlor-1,4-naphthochinon (1), Acetessigester (2), A., Ethyl-diisopropyl-amin, neben anderen Verbb.;

upstream raw materials:

2,3-Dichloro-1,4-naphthoquinone

sodium ethyl acetylacetate enolate

2-chloro-1,4-naphthoquinone

ethyl 2-chloro-3-oxo-butyrate

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