Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)-

Base Information

• Chemical Name: Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)-
• CAS No.: 331991-08-3
• Molecular Formula: C15H10Br4O3
• Molecular Weight: 557.859
• DSSTox Substance ID: DTXSID50462876
• Nikkaji Number: J1.516.104C

Synonyms:331991-08-3;Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)-;DTXSID50462876

Chemical Property of Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)-

Chemical Property:

• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 557.73225
• Heavy Atom Count: 22
• Complexity: 351

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC(C(=O)OC2=C(C=C(C=C2Br)Br)Br)Br
• Isomeric SMILES: C1=CC=C(C=C1)OC[C@@H](C(=O)OC2=C(C=C(C=C2Br)Br)Br)Br

Technology Process of Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)-

There total 4 articles about Propanoic acid, 2-bromo-3-phenoxy-, 2,4,6-tribromophenyl ester, (2S)- 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%

2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one (20244-61-5) + 3-phenoxypropyonic chloride (28317-96-6) → (S)-2-bromo-3-phenoxypropionic acid (2,4,6-tribromophenyl) ester (331991-08-3)

Guidance literature:

3-phenoxypropyonic chloride; With benzoylquinine; potassium carbonate; In toluene; at -78 ℃; for 12h;

2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one; In toluene; at -78 - 20 ℃; for 12h; Further stages.;

DOI:10.1021/ol0160147

Reference yield:

3-phenoxypropyonic chloride (28317-96-6) → (S)-2-bromo-3-phenoxypropionic acid (2,4,6-tribromophenyl) ester (331991-08-3)

Guidance literature:

Multi-step reaction with 2 steps

1: basic resin BEMP / benzoylquinine / tetrahydrofuran / -78 °C

2: benzoylquinine / tetrahydrofuran / -78 - 20 °C

With basic resin BEMP; benzoylquinine; In tetrahydrofuran;

DOI:10.1021/ja005791j

Reference yield:

2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one (20244-61-5) + phenoxymethyleneketene (111306-20-8) → (S)-2-bromo-3-phenoxypropionic acid (2,4,6-tribromophenyl) ester (331991-08-3)

Guidance literature:

benzoylquinine; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1021/ja005791j

upstream raw materials:

2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one

3-phenoxypropyonic chloride

phenoxymethyleneketene

2,4,6-tribromophenol

Downstream raw materials:

(R)-phenyl glycidyl ether

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