4-Benzoyl-4-bromobutyric acid

Base Information

• Chemical Name: 4-Benzoyl-4-bromobutyric acid
• CAS No.: 39826-14-7
• Molecular Formula: C₁₁H₁₁BrO₃
• Molecular Weight: 271.111
• NSC Number: 116376
• DSSTox Substance ID: DTXSID30297502
• Nikkaji Number: J140.384B
• Mol file: 39826-14-7.mol

Synonyms:4-Benzoyl-4-bromobutyric acid;39826-14-7;4-Bromo-4-benzoylbutyric acid;Benzenepentanoic acid, .gamma.-bromo-.delta.-oxo-;NSC116376;DTXSID30297502;VSRWEJNGQWEPPH-UHFFFAOYSA-N;NSC-116376;4-Bromo-5-oxo-5-phenylpentanoic acid #

Chemical Property of 4-Benzoyl-4-bromobutyric acid

Chemical Property:

• Vapor Pressure: 2.55E-07mmHg at 25°C
• Boiling Point: 406°Cat760mmHg
• Flash Point: 199.3°C
• PSA: 54.37000
• Density: 1.517g/cm³
• LogP: 2.49760
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.98916
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Benzoyl-4-bromobutyric acid

There total 4 articles about 4-Benzoyl-4-bromobutyric acid 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:

5-oxo-5-phenylpentanal (75424-63-4) → 4-bromo-5-oxo-5-phenyl-pentanoic acid (39826-14-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous potassium permanganate solution; aqueous KOH-solution

2: tetrachloromethane; bromine

With tetrachloromethane; potassium hydroxide; potassium permanganate; bromine;

DOI:10.1021/ja01316a074

Reference yield:

5-oxo-5-phenylvaleric acid (1501-05-9) → 4-bromo-5-oxo-5-phenyl-pentanoic acid (39826-14-7)

Guidance literature:

With tetrachloromethane; bromine;

DOI:10.1021/ja01316a074

Reference yield:

→ 4-bromo-5-oxo-5-phenyl-pentanoic acid (39826-14-7)

Guidance literature:

With diethyl ether; bromine; anschliessend Behandeln mit H₂O;

upstream raw materials:

5-oxo-5-phenylvaleric acid

6-phenyl-3,4-dihydropyran-2-one

diethyl ether

bromine

Downstream raw materials:

(+/-)-5-(phenylcarbonyl)dihydrofuran-2(3H)-one

3-(2,4-diphenyl-thiazol-5-yl)-propionic acid

3-[2-(4-chloro-phenyl)-4-phenyl-thiazol-5-yl]-propionic acid

3-[2-(4-methoxy-phenyl)-4-phenyl-thiazol-5-yl]-propionic acid