Methyl 4-(3-bromopropyl)benzoate

Base Information

• Chemical Name: Methyl 4-(3-bromopropyl)benzoate
• CAS No.: 113100-86-0
• Molecular Formula: C11H13BrO2
• Molecular Weight: 257.127
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60445130
• Mol file: 113100-86-0.mol

Synonyms:Methyl 4-(3-bromopropyl)benzoate;113100-86-0;methyl4-(3-bromopropyl)benzoate;4-(3-bromo-propyl)-benzoic acid methyl ester;SCHEMBL2162519;DTXSID60445130;VMHPVAWXMHRICK-UHFFFAOYSA-N;AMY36687;MFCD14708223;AKOS015851509;AS-60862;CS-0134480;FT-0682382;C71434;EN300-1939295

Chemical Property of Methyl 4-(3-bromopropyl)benzoate

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Boiling Point: 310.202oC at 760 mmHg
• Flash Point: 141.405oC
• PSA: 26.30000
• Density: 1.354g/cm3
• LogP: 2.80070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 256.00989
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(3-bromopropyl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-(3-bromopropyl)benzoate

There total 14 articles about Methyl 4-(3-bromopropyl)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: 99.6%

→ 4-(3-bromo-propyl)-benzoic acid methyl ester (113100-86-0)

Guidance literature:

Reference yield: 97.0%

methanol (67-56-1) + 4-(3-Bromo-propyl)-benzoic acid (6309-79-1) → 4-(3-bromo-propyl)-benzoic acid methyl ester (113100-86-0)

Guidance literature:

for 5h; Heating;

DOI:10.1016/S0960-894X(99)00050-5

Reference yield: 95.0%

4-(3-hydroxy-propyl)-benzoic acid methyl ester (15403-22-2) → 4-(3-bromo-propyl)-benzoic acid methyl ester (113100-86-0)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; 1.) 0 deg C, 30 min, 2.) RT, overnight;

DOI:10.1021/jm9607459

upstream raw materials:

4-(3-hydroxy-propyl)-benzoic acid methyl ester

methanol

4-(3-Bromo-propyl)-benzoic acid

p-(methoxycarbonyl)-n-propylbenzene

Downstream raw materials:

methyl 4-[3-(acetylthio)propyl]benzoate

4-(3-piperidin-1-yl-propyl)-benzoic acid methyl ester

4-[3-(2-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-propyl]-benzoic acid methyl ester

4-(3-{2-oxo-5-[3-oxo-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-pyrrolidin-1-yl}-propyl)-benzoic acid methyl ester