3-Bromophenyl benzoate

Base Information

• Chemical Name: 3-Bromophenyl benzoate
• CAS No.: 99515-50-1
• Molecular Formula: C13H9BrO2
• Molecular Weight: 277.117
• Hs Code.: 2916310090
• DSSTox Substance ID: DTXSID30450594
• Nikkaji Number: J1.186.749I
• Wikidata: Q82270382
• Mol file: 99515-50-1.mol

Synonyms:3-Bromophenyl benzoate;99515-50-1;(3-bromophenyl) Benzoate;3-Bromophenylbenzoate;m-bromophenyl benzoate;SCHEMBL8210907;Benzoic acid 3-bromophenyl ester;DTXSID30450594

Chemical Property of 3-Bromophenyl benzoate

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: 236

Purity/Quality:

98%Min ^*data from raw suppliers

3-Bromophenylbenzoate 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)OC2=CC(=CC=C2)Br

Technology Process of 3-Bromophenyl benzoate

There total 9 articles about 3-Bromophenyl benzoate 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: 97.0%

3-Bromophenol (591-20-8) + benzaldehyde (100-52-7) → m-bromophenyl benzoate (99515-50-1)

Guidance literature:

With bis(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium chloride; palladium diacetate; sodium carbonate; In 5,5-dimethyl-1,3-cyclohexadiene; at 100 ℃; for 24h; Sealed tube;

DOI:10.1016/j.tetlet.2011.03.017

Reference yield: 92.0%

3-Bromophenol (591-20-8) + benzoic acid (65-85-0,8013-63-6) → m-bromophenyl benzoate (99515-50-1)

Guidance literature:

With triphenylphosphine; In acetonitrile; for 4h; Heating;

DOI:10.1021/jo8000782

Reference yield: 80.0%

3-Bromophenol (591-20-8) + benzyl alcohol (100-51-6,185532-71-2) → m-bromophenyl benzoate (99515-50-1)

Guidance literature:

With [RhCl₂(p-cymene)]2; oxygen; caesium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; In 5,5-dimethyl-1,3-cyclohexadiene; at 130 ℃; for 24h;

DOI:10.1016/j.catcom.2011.12.041

upstream raw materials:

3-Bromophenol

benzoyl chloride

benzoic acid

benzaldehyde

Refernces

• 1、 Pandey, Akanksha M.,Agalave, Sandip G.,Vinod, Chathakudath P.,Gnanaprakasam, Boopathy. "MnO2?Fe3O4 Magnetic Nanoparticles as Efficient and Recyclable Heterogeneous Catalyst for Benzylic sp3 C?H Oxidation". supporting information. p. 3414 - 3423. Retrieved 2019/10/19.
• 2、 Marvi,Fekri,Takhti. "Montmorillonite K10 and KSF clays as acidic and green catalysts for effective esterification of phenols and alcohols under MWI". . p. 1837 - 1840. Retrieved 2015/01/09.