3-Bromo-4-oxo-4-phenylbutanoic acid

Base Information

• Chemical Name: 3-Bromo-4-oxo-4-phenylbutanoic acid
• CAS No.: 53515-22-3
• Molecular Formula: C10H9 Br O3
• Molecular Weight: 257.084
• Hs Code.: 2918300090
• NSC Number: 83013
• Nikkaji Number: J2.065.312D
• Mol file: 53515-22-3.mol

Synonyms:3-bromo-4-oxo-4-phenylbutanoic acid;53515-22-3;3-BROMO-4-OXO-4-PHENYLBUTANOICACID;3-benzoyl-3-bromo-propionic acid;NSC83013;3-Bromo-4-oxo-4-phenyl-butyric acid;SCHEMBL5054802;3-benzoyl-3-bromo propionic acid;VPUHMOLSUUYGEJ-UHFFFAOYSA-N;|A-Bromo-|A-oxobenzenebutanoic acid;MFCD00086369;NSC-83013;AKOS000118653;AKOS016340046;4K-525S;CS-0219694;FT-0680366;EN300-04697;A870699;J-511945;Z56886358

Chemical Property of 3-Bromo-4-oxo-4-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 3.64E-06mmHg at 25°C
• Melting Point: 121-124°C
• Boiling Point: 371.2°Cat760mmHg
• Flash Point: 178.3°C
• PSA: 54.37000
• Density: 1.585g/cm³
• LogP: 2.10750
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.97351
• Heavy Atom Count: 14
• Complexity: 221

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromo-4-oxo-4-phenylbutanoic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-4-oxo-4-phenylbutanoic acid

There total 3 articles about 3-Bromo-4-oxo-4-phenylbutanoic 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:

succinylbenzene (2051-95-8) → 3-bromo-4-oxo-4-phenylbutanoic acid (53515-22-3)

Guidance literature:

With perchloric acid; bromine; acetic acid; sodium bromide; In water; at 19.9 - 49.9 ℃; Mechanism; Thermodynamic data; Kinetics; other oxocarboxylic acids, ΔH(excit.), ΔS(excit.); var. temp.;

Reference yield:

→ 3-bromo-4-oxo-4-phenylbutanoic acid (53515-22-3)

Guidance literature:

With carbon disulfide; bromine;

Reference yield:

chloroform (67-66-3,8013-54-5) + bromine (7726-95-6) + succinylbenzene (2051-95-8) → 3-bromo-4-oxo-4-phenylbutanoic acid (53515-22-3)

Guidance literature:

upstream raw materials:

succinylbenzene

chloroform

bromine

Downstream raw materials:

(2-methylsulfanyl-4-phenyl-thiazol-5-yl)-acetic acid

(4-phenyl-thiazol-5-yl)-acetic acid

[2-(4-isopropyl-phenyl)-4-phenyl-thiazol-5-yl]-acetic acid

[2-(2,4-dichloro-phenyl)-4-phenyl-thiazol-5-yl]-acetic acid

Refernces

• 1、 Pillay, M. Krishna,Banumathi, K.. "Kinetics of Bromination of Some Aromatic Oxocarboxylic Acids". . p. 1601 - 1614. Retrieved 2007/10/03.