Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)-

Base Information

• Chemical Name: Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)-
• CAS No.: 105906-41-0
• Molecular Formula: C11H13BrO
• Molecular Weight: 241.128
• DSSTox Substance ID: DTXSID40406087
• Mol file: 105906-41-0.mol

Synonyms:105906-41-0;Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)-;2-BROMO-1-(3,4,5-TRIMETHYLPHENYL) ETHANONE;SCHEMBL11956604;DTXSID40406087;AKOS000266867

Chemical Property of Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)-

Chemical Property:

• PSA: 17.07000
• LogP: 3.18940
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 240.01498
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

2-bromo-1-(3,4,5-trimethylphenyl)ethanone 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C)C)C(=O)CBr

Technology Process of Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)-

There total 2 articles about Ethanone, 2-bromo-1-(3,4,5-trimethylphenyl)- 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:

3-Bromomethyl-4,4-dimethyl-3-(3,4,5-trimethyl-phenyl)-[1,2]dioxetane (108773-85-9) → 2-bromo-1-(3,4,5-trimethyl-phenyl)-ethanone (105906-41-0) + acetone (67-64-1)

Guidance literature:

In xylene; at 60 ℃; Thermodynamic data; E_a;

DOI:10.1021/jo00390a033

Reference yield:

3,4,5-trimethylacetophenone (2047-21-4) → 2-bromo-1-(3,4,5-trimethyl-phenyl)-ethanone (105906-41-0)

Guidance literature:

With bromine; acetic acid;

DOI:10.1021/jo01106a047

Reference yield: 88.0%

2-bromo-1-(3,4,5-trimethyl-phenyl)-ethanone (105906-41-0) + benzenecarbothioamide (2227-79-4) → 2-phenyl-4-(3′,4′,5′-trimethylphenyl)thiazole

Guidance literature:

With potassium carbonate; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1002/ejoc.201800730

upstream raw materials:

3,4,5-trimethylacetophenone

3-Bromomethyl-4,4-dimethyl-3-(3,4,5-trimethyl-phenyl)-[1,2]dioxetane

Downstream raw materials:

3,4,5-trimethylbenzamide