Phenyl 4-bromobenzoate

Base Information

• Chemical Name: Phenyl 4-bromobenzoate
• CAS No.: 5798-76-5
• Molecular Formula: C13H9BrO2
• Molecular Weight: 277.117
• Hs Code.: 2916399090
• UNII: 76ROC0290F
• DSSTox Substance ID: DTXSID40206706
• Nikkaji Number: J1.821.674D
• Wikidata: Q27266506
• Mol file: 5798-76-5.mol

Synonyms:phenyl 4-bromobenzoate;Phenyl p-bromobenzoate;5798-76-5;Benzoic acid, 4-bromo-, phenyl ester;4-Bromo-benzoic acid phenyl ester;Benzoic acid, p-bromo-, phenyl ester;UNII-76ROC0290F;4-Bromobenzoic acid phenyl ester [MI];76ROC0290F;4-Bromobenzoic acid, phenyl ester;benzoic acid,4-bromo-,phenyl ester;SCHEMBL105134;4-Bromobenzoic acid phenyl ester;DTXSID40206706;STL456073;AKOS000672892;Q27266506;F3098-8377

Chemical Property of Phenyl 4-bromobenzoate

Chemical Property:

• PSA: 26.30000
• LogP: 3.66830
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 275.97859
• Heavy Atom Count: 16
• Complexity: 228

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)Br

Technology Process of Phenyl 4-bromobenzoate

There total 30 articles about Phenyl 4-bromobenzoate 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: 99.0%

4-bromo-benzaldehyde (1122-91-4) + phenylboronic acid (98-80-6) → phenyl 4-bromobenzoate (5798-76-5)

Guidance literature:

With oxygen; caesium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; In toluene; at 31 - 33 ℃; for 6h; Air atmosphere;

DOI:10.1039/c1ob06566a

Reference yield: 96.0%

4-Bromobenzoic acid (586-76-5) + phenol (108-95-2,27073-41-2) → phenyl 4-bromobenzoate (5798-76-5)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 8h; Inert atmosphere;

DOI:10.5012/bkcs.2012.33.6.1939

Reference yield: 92.0%

4-chlorobenzoyl chloride (586-75-4) + phenol (108-95-2,27073-41-2) → phenyl 4-bromobenzoate (5798-76-5)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 0 - 20 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1039/d1ob00187f

upstream raw materials:

diphenyl sulfite

4-Bromobenzoic acid

4-chlorobenzoyl chloride

phenol

Downstream raw materials:

4-bromobenzoic acid hydrazide

phenyl 4-(3-phenoxyprop-1-ynyl)benzoate

2-(4-bromobenzoyl)-5,6-dimethoxy-indan-1-one

6-(benzyloxy)-2-(4-bromobenzoyl)-5-methoxyindan-1-one

Refernces

• 1、 Zheng, Lei,Sun, Chen,Xu, Wenhao,Dushkin, Alexandr V.,Polyakov, Nikolay,Su, Weike,Yu, Jingbo. "Mechanically induced solvent-free esterification method at room temperature". . p. 5080 - 5085. Retrieved 2021/02/05.
• 2、 ?ztürk, M.,Bozkurt, E.,Iyido?an, A. Karakü?ük,Oru?-Emre, E. E.,S?cak, Y.. "Design and Bioevaluation of Novel Hydrazide-Hydrazones Derived from 4-Acetyl-N-Substituted Benzenesulfonamide". . p. 702 - 714. Retrieved 2020/10/29.