2-(Trifluoromethoxy)phenacyl bromide

Base Information

• Chemical Name: 2-(Trifluoromethoxy)phenacyl bromide
• CAS No.: 530141-40-3
• Molecular Formula: C9H6BrF3O2
• Molecular Weight: 283.045
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID90381077
• Wikidata: Q82171692
• Mol file: 530141-40-3.mol

Synonyms:2-(Trifluoromethoxy)phenacyl bromide;530141-40-3;2-bromo-1-[2-(trifluoromethoxy)phenyl]ethanone;2-BROMO-1-(2-(TRIFLUOROMETHOXY)PHENYL)ETHANONE;2-Bromo-1-(2-(trifluoromethoxy)phenyl)ethan-1-one;2-bromo-1-[2-(trifluoromethoxy)phenyl]ethan-1-one;SCHEMBL2098762;DTXSID90381077;MFCD03094424;AKOS015853023;AS-42761;BB 0259865;CS-0084825;2-(trifluoromethoxy)phenacyl bromide, AldrichCPR;2-bromo-1-(2-trifluoromethoxy-phenyl)-ethanone;2-bromo-1-[2-(trifluoromethoxy)phenyl]-ethanone

Chemical Property of 2-(Trifluoromethoxy)phenacyl bromide

Chemical Property:

• Boiling Point: 52/0.04mm
• PSA: 26.30000
• Density: 1.621±0.06 g/cm3(Predicted)
• LogP: 3.16280
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 281.95033
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(Trifluoromethoxy)phenacyl bromide 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)CBr)OC(F)(F)F

Technology Process of 2-(Trifluoromethoxy)phenacyl bromide

There total 2 articles about 2-(Trifluoromethoxy)phenacyl bromide 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: 49.0%

1-(2-(trifluoromethoxy)phenyl)ethan-1-one (220227-93-0) → 2-bromo-1-(2-(trifluoromethoxy)phenyl)ethan-1-one (530141-40-3)

Guidance literature:

With N-Bromosuccinimide; toluene-4-sulfonic acid; In dichloromethane; at 20 ℃; for 24h;

DOI:10.7554/eLife.54712

Reference yield:

→ 2-bromo-1-(2-(trifluoromethoxy)phenyl)ethan-1-one (530141-40-3)

Guidance literature:

Reference yield: 95.0%

2-bromo-1-(2-(trifluoromethoxy)phenyl)ethan-1-one (530141-40-3) + ethyl acetoacetate (141-97-9) + cyclohexylmethylamine (3218-02-8) → ethyl 1-(cyclohexylmethyl)-2-methyl-5-(2-(trifluoromethoxy)phenyl)-1H-pyrrole-3-carboxylate

Guidance literature:

ethyl acetoacetate; With sodium hydride; In tetrahydrofuran; paraffin oil; at 0 ℃; for 0.5h;

2-bromo-1-(2-(trifluoromethoxy)phenyl)ethan-1-one; With potassium iodide; In tetrahydrofuran; paraffin oil; at 20 ℃; for 2h;

cyclohexylmethylamine; In acetic acid; at 80 ℃; for 18h;

DOI:10.7554/eLife.54712

upstream raw materials:

1-(2-(trifluoromethoxy)phenyl)ethan-1-one

Downstream raw materials:

3-oxo-2-[2-oxo-2-(2-trifluoromethoxy-phenyl)-ethyl]-butyric acid methyl ester

C₁₂H₇F₃N₂OS