3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate

Base Information

• Chemical Name: 3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate
• CAS No.: 24744-57-8
• Molecular Formula: C10H10 Br2 O4
• Molecular Weight: 353.995
• NSC Number: 289071
• UNII: J5LDXFQ2XN
• DSSTox Substance ID: DTXSID40947667
• Mol file: 24744-57-8.mol

Synonyms:24744-57-8;J5LDXFQ2XN;NSC-289071;3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate;UNII-J5LDXFQ2XN;NSC289071;DTXSID40947667;Ethyl (3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate;2,5-CYCLOHEXADIENE-1-ACETIC ACID, 3,5-DIBROMO-1-HYDROXY-4-OXO-, ETHYL ESTER

Chemical Property of 3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate

Chemical Property:

• Vapor Pressure: 3.45E-10mmHg at 25°C
• Boiling Point: 454.9°C at 760 mmHg
• Flash Point: 228.9°C
• Density: 1.926g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 353.89253
• Heavy Atom Count: 16
• Complexity: 362

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1(C=C(C(=O)C(=C1)Br)Br)O

Technology Process of 3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate

There total 7 articles about 3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-ethylacetate 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: 68.0%

3,5-dibromo-4-hydroxyphenylacetic acid ethyl ester (24744-59-0) → 2,6-dibromo-4-hydroxy-4-ethoxycarbonylmethylcyclohexa-2,5-dien-1-one (24744-57-8)

Guidance literature:

With nitric acid; In acetic acid; at 10 - 15 ℃;

DOI:10.1023/A:1012799002863

Reference yield: 23.0%

3,5-dibromo-4-hydroxyphenylacetic acid ethyl ester (24744-59-0) + lead(IV) tetraacetate (546-67-8) → 2,6-dibromo-4-hydroxy-4-ethoxycarbonylmethylcyclohexa-2,5-dien-1-one (24744-57-8) + 4-acetoxy-2,6-dibromo-4-ethoxycarbonylmethylcyclohexa-2,5-dien-1-one

Guidance literature:

In acetic acid; at 20 ℃;

DOI:10.1023/A:1012799002863

Reference yield: 6.0%

2,6-dibromo-1,4-benzoquinone (19643-45-9) + ethyl lithioacetate (26954-26-7,56267-15-3) → 2,6-dibromo-4-hydroxy-4-ethoxycarbonylmethylcyclohexa-2,5-dien-1-one (24744-57-8) + (2,6-Dibromo-1-hydroxy-4-oxo-cyclohexa-2,5-dienyl)-acetic acid ethyl ester (86255-04-1) + (2,6-Dibromo-4-ethoxycarbonylmethyl-1,4-dihydroxy-cyclohexa-2,5-dienyl)-acetic acid ethyl ester (86255-17-6)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 1h;

DOI:10.1016/S0040-4039(00)81347-7

upstream raw materials:

2,6-dibromo-1,4-benzoquinone

ethyl lithioacetate

3,5-dibromo-4-hydroxyphenylacetic acid ethyl ester

lead(IV) tetraacetate

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