Methyl 2-bromo-4-phenylbutanoate

Base Information

• Chemical Name: Methyl 2-bromo-4-phenylbutanoate
• CAS No.: 16503-47-2
• Molecular Formula: C11H13BrO2
• Molecular Weight: 257.127
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID501306852
• Mol file: 16503-47-2.mol

Synonyms:Methyl 2-bromo-4-phenylbutanoate;16503-47-2;BENZENEBUTANOIC ACID,A-BROMO-,METHYL ESTER;Benzenebutanoic acid, alpha-bromo-, methyl ester;2-bromo-4-phenyl-butyric acid methyl ester;SCHEMBL3507308;Methyl2-bromo-4-phenylbutanoate;UIZZMKUFGKXJNR-UHFFFAOYSA-N;DTXSID501306852;MFCD11617074;SY350063;alpha-Brom-gamma-phenylbuttersaure-methylester;A1-03623;Benzenebutanoic acid, .alpha.-bromo-, methyl ester

Chemical Property of Methyl 2-bromo-4-phenylbutanoate

Chemical Property:

• Boiling Point: 298.4±28.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.361±0.06 g/cm3(Predicted)
• LogP: 2.55570
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 256.00989
• Heavy Atom Count: 14
• Complexity: 176

Purity/Quality:

99% ^*data from raw suppliers

Benzenebutanoic acid alpha-bromo-methyl ester95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CCC1=CC=CC=C1)Br

Technology Process of Methyl 2-bromo-4-phenylbutanoate

There total 6 articles about Methyl 2-bromo-4-phenylbutanoate 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:

benzyl bromide (100-39-0) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 3-(benzyl)propanoate (2046-17-5) + 2-bromo-4-phenyl-butyric acid methyl ester (16503-47-2) + 2-Bromo-4-phenethyl-pentanedioic acid dimethyl ester

Guidance literature:

With iron pentacarbonyl; N,N-dimethyl-formamide; at 140 ℃; for 2h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1007/BF00863820

Reference yield:

benzyl bromide (100-39-0) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → 2-bromo-4-phenyl-butyric acid methyl ester (16503-47-2)

Guidance literature:

With iron pentacarbonyl; N,N-dimethyl-formamide; at 140 ℃; for 2h;

DOI:10.1007/BF00863820

Reference yield:

phenylbutyric acid chloride (18496-54-3) → 2-bromo-4-phenyl-butyric acid methyl ester (16503-47-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NBS; HBr

With N-Bromosuccinimide; hydrogen bromide;

DOI:10.1016/j.bmcl.2005.08.018

upstream raw materials:

benzyl bromide

acrylic acid methyl ester

methanol

2-bromo-4-phenyl-butyryl chloride

Downstream raw materials:

2-phenyl-4-hydroxy-5-phenethylthiazole

methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate

2-(3-Aminooxalyl-1-benzyl-2-ethyl-1H-indol-4-yloxy)-4-phenyl-butyric acid methyl ester

2-(1-Benzyl-2-ethyl-1H-indol-4-yloxy)-4-phenyl-butyric acid methyl ester