Ethyl 3-bromobutyrate

Base Information

• Chemical Name: Ethyl 3-bromobutyrate
• CAS No.: 7425-49-2
• Molecular Formula: C6H11BrO2
• Molecular Weight: 195.056
• Hs Code.: 2915900090
• European Community (EC) Number: 231-059-2
• NSC Number: 8856
• DSSTox Substance ID: DTXSID80883499
• Nikkaji Number: J278.830F
• Mol file: 7425-49-2.mol

Synonyms:Ethyl 3-bromobutyrate;Ethyl 3-bromobutanoate;7425-49-2;Butanoic acid, 3-bromo-, ethyl ester;beta-Bromobutyric acid ethyl ester;Butyric acid, 3-bromo-, ethyl ester;NSC 8856;EINECS 231-059-2;.beta.-Bromobutyric acid ethyl ester;MFCD00039175;3-BROMOBUTYRIC ACID ETHYL ESTER;Ethyl3-bromobutyrate;ethyl 3-bromo-butyrate;SCHEMBL328925;3-bromo-butyric acid ethyl ester;DTXSID80883499;NSC8856;NSC-8856;AM9919;AKOS006273487;AS-31225;SY018207;CS-0197403;FT-0636480;A838073

Chemical Property of Ethyl 3-bromobutyrate

Chemical Property:

• Vapor Pressure: 1.29mmHg at 25°C
• Refractive Index: 1.455
• Boiling Point: 173 °C at 760 mmHg
• Flash Point: 90.3 °C
• PSA: 26.30000
• Density: 1.348 g/cm³
• LogP: 1.72300
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 193.99424
• Heavy Atom Count: 9
• Complexity: 93.1

Purity/Quality:

Ethyl3-bromobutanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(C)Br

Technology Process of Ethyl 3-bromobutyrate

There total 7 articles about Ethyl 3-bromobutyrate 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: 78.0%

ethyl 3-hydroxybutyrate (5405-41-4) → ethyl 3-bromobutanoate (7425-49-2)

Guidance literature:

With allyl bromide; 1,1'-carbonyldiimidazole; In acetonitrile; for 3h; Heating;

Reference yield: 73.0%

Ethyl (R)-3-hydroxybutanoate (24915-95-5) → ethyl 3-bromobutanoate (7425-49-2)

Guidance literature:

With 1H-imidazole; bromine; triphenylphosphine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1002/anie.201901860

Reference yield:

ethyl crotonate (10544-63-5) → ethyl 3-bromobutanoate (7425-49-2)

Guidance literature:

With hydrogen bromide;

DOI:10.1021/ja01265a034

upstream raw materials:

ethyl 3-hydroxybutyrate

ethanol

3-bromobutyric acid

ethyl crotonate

Downstream raw materials:

3-methyl glutaric acid

3-bromo-1-butanol

4-(4-benzyloxy-phenoxy)-butyric acid ethyl ester

ethyl crotonate

Refernces

• 1、 Biswas, Soumik,Weix, Daniel J.. "Mechanism and selectivity in nickel-catalyzed cross-electrophile coupling of aryl halides with alkyl halides". supporting information. p. 16192 - 16197. Retrieved 2013/11/19.
• 2、 Ogibin,Troyanskii,Nikishin. "Cyclization of cyanoalkyl radicals". . p. 767 - 771. Retrieved 2007/10/05.