3-Bromo-2-oxo-3-phenylpropyl acetate

Base Information

• Chemical Name: 3-Bromo-2-oxo-3-phenylpropyl acetate
• CAS No.: 69798-73-8
• Molecular Formula: C11H11BrO3
• Molecular Weight: 271.111
• DSSTox Substance ID: DTXSID80566351
• Mol file: 69798-73-8.mol

Synonyms:3-Bromo-2-oxo-3-phenylpropyl acetate;69798-73-8;DTXSID80566351

Chemical Property of 3-Bromo-2-oxo-3-phenylpropyl acetate

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.98916
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-2-oxo-3-phenylpropyl acetate

There total 4 articles about 3-Bromo-2-oxo-3-phenylpropyl acetate 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: 99.0%

Acetic acid 3-bromo-2-cyano-2-hydroxy-3-phenyl-propyl ester (140666-73-5) → 1-Acetoxy-3-brom-3-phenyl-2-propanon (69798-73-8)

Guidance literature:

With Ni(OAc)4; In ethanol; for 1h; Ambient temperature;

DOI:10.1016/S0040-4020(01)88717-2

Reference yield:

2-oxo-3-phenylpropyl acetate (36960-03-9) → 1-Acetoxy-3-brom-3-phenyl-2-propanon (69798-73-8)

Guidance literature:

With bromine; In diethyl ether; at 0 ℃;

Reference yield:

2-Hydroxymethyl-3-phenyl-oxirane-2-carbonitrile (116204-22-9) → 1-Acetoxy-3-brom-3-phenyl-2-propanon (69798-73-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 93 percent / pyridine / acetonitrile / 1 h / Ambient temperature

2: 70 percent / gas. HBr / acetonitrile / 0.25 h / Ambient temperature

3: 99 percent / Ni(OAc)4*4H₂O / ethanol / 1 h / Ambient temperature

With pyridine; Ni(OAc)4; hydrogen bromide; In ethanol; acetonitrile;

DOI:10.1016/S0040-4020(01)88717-2

upstream raw materials:

2-oxo-3-phenylpropyl acetate

Acetic acid 3-bromo-2-cyano-2-hydroxy-3-phenyl-propyl ester

2-Hydroxymethyl-3-phenyl-oxirane-2-carbonitrile

Acetic acid 2-cyano-3-phenyl-oxiranylmethyl ester

Downstream raw materials:

3-acetoxy-1-phenyl-1-phenylthio-2-propanone