Butyl 3-bromopropanoate

Base Information

• Chemical Name: Butyl 3-bromopropanoate
• CAS No.: 6973-79-1
• Molecular Formula: C7H13 Br O2
• Molecular Weight: 209.083
• NSC Number: 41210
• DSSTox Substance ID: DTXSID00285259
• Wikidata: Q82020569
• Mol file: 6973-79-1.mol

Synonyms:Butyl 3-bromopropanoate;6973-79-1;SCHEMBL1365566;DTXSID00285259;QDEAPWRQCUZSEZ-UHFFFAOYSA-N;3-bromo-propionic acid butyl ester;NSC41210;NSC-41210;Propanoic acid, 3-bromo, butyl ester

Chemical Property of Butyl 3-bromopropanoate

Chemical Property:

• Vapor Pressure: 0.311mmHg at 25°C
• Refractive Index: 1.4600 (estimate)
• Boiling Point: 201.2°C at 760 mmHg
• Flash Point: 104.4°C
• PSA: 26.30000
• Density: 1.3g/cm³
• LogP: 2.11470
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 208.00989
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)CCBr

Technology Process of Butyl 3-bromopropanoate

There total 2 articles about Butyl 3-bromopropanoate 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: 96.0%

acrylic acid n-butyl ester (141-32-2,9003-49-0) → butyl 3-bromopropanate (6973-79-1)

Guidance literature:

With hydrogen bromide; In 1,4-dioxane; hexane; at 20 ℃; for 1h;

DOI:10.1016/j.tetlet.2017.02.020

Reference yield:

3-Bromopropionic acid (590-92-1) + butan-1-ol (71-36-3) → butyl 3-bromopropanate (6973-79-1)

Guidance literature:

With zinc perchlorate; magnesium sulfate; for 5h; Reflux;

DOI:10.1002/anie.201311150

Reference yield:

butyl 3-bromopropanate (6973-79-1) + N,N-diethylaniline (91-66-7) → 1-bromo-butane (109-65-9) + acrylic acid n-butyl ester (141-32-2,9003-49-0)

Guidance literature:

at 200 ℃;

upstream raw materials:

acrylic acid n-butyl ester

3-Bromopropionic acid

butan-1-ol

Downstream raw materials:

1-bromo-butane

acrylic acid n-butyl ester

(2-butoxycarbonyl-ethyl)-trimethyl-ammonium; iodide

Refernces

• 1、 Krumm, Christian,Harmuth, Simon,Hijazi, Montasser,Neugebauer, Britta,Kampmann, Anne-Larissa,Geltenpoth, Helma,Sickmann, Albert,Tiller, Joerg C.. "Antimicrobial poly(2-methyloxazoline)s with bioswitchable activity through satellite group modification". supporting information. p. 3830 - 3834. Retrieved 2014/05/06.