4-Bromophenyl butyrate

Base Information

• Chemical Name: 4-Bromophenyl butyrate
• CAS No.: 29052-06-0
• Molecular Formula: C10H11 Br O2
• Molecular Weight: 243.1
• European Community (EC) Number: 249-388-5
• NSC Number: 53057
• DSSTox Substance ID: DTXSID50183291
• Nikkaji Number: J103.079E
• Wikidata: Q83054030
• Mol file: 29052-06-0.mol

Synonyms:4-Bromophenyl butyrate;Butanoic acid, 4-bromophenyl ester;4-Bromophenyl butanoate;Butyric acid, p-bromophenyl ester;29052-06-0;p-Bromophenyl butyrate;EINECS 249-388-5;AI3-18350;Butanoic acid, 4-bromophenyl ester (9CI);(4-Bromophenyl)butanoate;4-Bromophenyl butyrate #;SCHEMBL4732;Butyric acid p-bromophenyl ester;DTXSID50183291;NSC53057;NSC 53057;NSC-53057;AKOS003027961;LS-47885

Chemical Property of 4-Bromophenyl butyrate

Chemical Property:

• Vapor Pressure: 0.00302mmHg at 25°C
• Boiling Point: 284.2°Cat760mmHg
• Flash Point: 125.7°C
• PSA: 26.30000
• Density: 1.379g/cm³
• LogP: 3.15460
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 241.99424
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

(4-BROMOPHENYL) BUTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC1=CC=C(C=C1)Br

Technology Process of 4-Bromophenyl butyrate

There total 3 articles about 4-Bromophenyl butyrate 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: 66.0%

4-bromo-phenol (106-41-2) + butyric acid (107-92-6) → p-bromophenyl butyrate (29052-06-0)

Guidance literature:

With tetrachloromethane; triethylamine; triphenylphosphine; In acetonitrile; for 4h; Ambient temperature;

DOI:10.1246/bcsj.54.2227

Reference yield: 4.0%

4-bromo-phenol (106-41-2) + butyric acid (107-92-6) → phenyl butanoate (4346-18-3) + p-bromophenyl butyrate (29052-06-0)

Guidance literature:

With triethylamine; triphenylphosphine; at 200 ℃; for 4h;

DOI:10.1246/bcsj.54.2839

Reference yield:

→ p-bromophenyl butyrate (29052-06-0)

Guidance literature:

/BRN= 3047836/;

DOI:10.1021/ja01338a057

upstream raw materials:

4-bromo-phenol

butyric acid

Downstream raw materials:

1-(5-bromo-2-hydroxy-phenyl)-butan-1-one

4-bromo-phenol

Refernces

• 1、 Hashimoto, Shizunobu,Furukawa, Isao. "The Synthesis of Phenyl Carboxylates from p-Bromophenol and Carboxylic Acid". . p. 2839 - 2840. Retrieved 2007/10/02.