3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-

Base Information

• Chemical Name: 3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-
• CAS No.: 40469-00-9
• Molecular Formula: C10H9BrO2
• Molecular Weight: 241.084
• DSSTox Substance ID: DTXSID40408107

Synonyms:40469-00-9;3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-;DTXSID40408107

Chemical Property of 3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.97859
• Heavy Atom Count: 13
• Complexity: 213

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-

There total 2 articles about 3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)- 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: 83.0%

acetone (67-64-1) + 5-bromosalicyclaldehyde (1761-61-1) → 4-(5-bromo-2-hydroxyphenyl)-3-buten-2-one (40469-00-9)

Guidance literature:

With sodium hydroxide; In water; for 72h; Ambient temperature;

Reference yield:

→ 4-(5-bromo-2-hydroxyphenyl)-3-buten-2-one (40469-00-9)

Guidance literature:

colorless form; bei Versuchen zur Kondensation mit Protocatechualdehyd oder anderen Oxyaldehyden;

Reference yield: 88.0%

4-(5-bromo-2-hydroxyphenyl)-3-buten-2-one (40469-00-9) + 2,3-dihydro-3-oxo-1H-isoindole-1-carboxylic acid ethyl ester (20361-10-8) → C26H20BrNO4

Guidance literature:

With toluene-4-sulfonic acid; In acetonitrile; at 35 ℃; for 5h;

upstream raw materials:

acetone

5-bromosalicyclaldehyde

Downstream raw materials:

(1E,4E)-1,5-bis(5-bromo-2-hydroxyphenyl)penta-1,4-dien-3-one

4-Bromo-2-((E)-2-[1,8]naphthyridin-2-yl-vinyl)-phenol

(1E,4E,6E)-1-(5-Bromo-2-hydroxy-phenyl)-7-(4-methoxy-phenyl)-hepta-1,4,6-trien-3-one

(1E,4E)-1-(5-Bromo-2-hydroxy-phenyl)-5-(9-ethyl-9H-carbazol-3-yl)-penta-1,4-dien-3-one

Refernces

Chiral recognition with a benzofuran receptor that mimics an oxyanion hole

10.1039/c4ob01954g

The research aimed to synthesize a new benzofuran-based receptor that mimics an oxyanion hole to recognize and bind amino acid derivatives, similar to natural enzymes. (E)-4-(5-Bromo-2-hydroxyphenyl) but-3-en-2-one (1) is a chalcone intermediate synthesized from 5-bromo-2-hydroxybenzaldehyde using NaOH in acetone, yielding a product with an 84% yield and a melting point of 148–149 °C. Characterized by NMR, IR, and HRMS, it serves as a crucial building block in the synthesis of the benzofuran receptor, which is designed to mimic an oxyanion hole for chiral recognition of amino acid derivatives. The study concluded that the benzofuran receptor effectively mimics the oxyanion hole, offering a promising approach for chiral recognition and separation of amino acid derivatives.

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