Methyl 4-(1-bromoethyl)benzoate

Base Information

• Chemical Name: Methyl 4-(1-bromoethyl)benzoate
• CAS No.: 16281-97-3
• Molecular Formula: C₁₀H₁₁BrO₂
• Molecular Weight: 243.1
• DSSTox Substance ID: DTXSID20492140
• Mol file: 16281-97-3.mol

Synonyms:Methyl 4-(1-bromoethyl)benzoate;16281-97-3;Benzoic acid, 4-(1-bromoethyl)-, methyl ester;4-(1-bromo-ethyl)-benzoic acid methyl ester;MFCD18452043;4-(1-Bromoethyl)benzoic acid methyl ester;SCHEMBL198552;Methyl4-(1-bromoethyl)benzoate;DTXSID20492140;IXZOUWPYWNKWCX-UHFFFAOYSA-N;AMY16232;methyl 4-(alpha-bromoethyl)benzoate;AKOS015969624;DS-9693;SY032889;FT-0765338

Chemical Property of Methyl 4-(1-bromoethyl)benzoate

Chemical Property:

• Boiling Point: 290.9±15.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.396±0.06 g/cm3(Predicted)
• LogP: 2.92910
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 241.99424
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

99%, ^*data from raw suppliers

Methyl4-(1-bromoethyl)benzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-(1-bromoethyl)benzoate

There total 11 articles about Methyl 4-(1-bromoethyl)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: 68.0%

methyl 4-(1-hydroxy ethyl)benzoate (84851-56-9) → methyl R,S-4-(1-bromoethyl)-benzoate (133446-40-9,16281-97-3)

Guidance literature:

With dibromotriphenylphosphorane; In dichloromethane; at 20 ℃; for 3h;

Reference yield: 62.0%

methanol (67-56-1) + 4-(1-bromoethyl)-benzoic acid (113023-73-7) → methyl R,S-4-(1-bromoethyl)-benzoate (133446-40-9,16281-97-3)

Guidance literature:

With thionyl chloride; at 0 - 70 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b00398

Reference yield: 54.0%

4-ethyl-benzoic acid methyl ester (7364-20-7) → methyl R,S-4-(1-bromoethyl)-benzoate (133446-40-9,16281-97-3)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In benzene; for 14h; Reflux;

DOI:10.1021/ol902335c

upstream raw materials:

4-ethyl-benzoic acid methyl ester

p-ethylbenzoic acid

methyl 4-acetylbenzoate

methyl 4-(1-hydroxy ethyl)benzoate

Downstream raw materials:

4-carbomethoxy-α-methylbenzylamine

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