1-(3-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione

Base Information

• Chemical Name: 1-(3-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione
• CAS No.: 23975-64-6
• Molecular Formula: C10H6 Br F3 O2
• Molecular Weight: 295.056
• Hs Code.: 2914700090
• European Community (EC) Number: 675-627-1
• DSSTox Substance ID: DTXSID40655694
• Nikkaji Number: J3.085.887E
• Wikidata: Q82569915
• Mol file: 23975-64-6.mol

Synonyms:1-(3-bromophenyl)-4,4,4-trifluorobutane-1,3-dione;23975-64-6;4,4,4-Trifluoro-1-(3-bromophenyl)-1,3-butanedione;SCHEMBL4906913;DTXSID40655694;AKOS000210407;CS-0323914;C78084;A817016;1-(3-bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dione

Chemical Property of 1-(3-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.000709mmHg at 25°C
• Melting Point: 45-47°C
• Refractive Index: 1.496
• Boiling Point: 307.8°C at 760 mmHg
• PKA: 5.09±0.23(Predicted)
• Flash Point: 139.9°C
• PSA: 34.14000
• Density: 1.606g/cm³
• LogP: 3.15330
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.95033
• Heavy Atom Count: 16
• Complexity: 288

Purity/Quality:

97% ^*data from raw suppliers

4,4,4-Trifluoro-1-(3-bromophenyl)-1,3-butanedione 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione

There total 2 articles about 1-(3-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione 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:

ethyl trifluoroacetate, (383-63-1) + 1-(3-Bromophenyl)ethanone (2142-63-4) → 1-(3-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-64-6)

Guidance literature:

1-(3-Bromophenyl)ethanone; With sodium hydride; In tetrahydrofuran;

ethyl trifluoroacetate,; In tetrahydrofuran; at 0 - 20 ℃; for 24h;

DOI:10.1016/j.bmc.2018.05.012

Reference yield:

trifluoroacetic acid-methyl ester (431-47-0) + 1-(3-Bromophenyl)ethanone (2142-63-4) → 1-(3-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-64-6)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/j.bmcl.2014.11.029

Reference yield: 97.0%

3-amino-1-phenyl-5-pyrazolone (28710-97-6) + 1-(3-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-64-6) → 6-(3-bromophenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3(2H)-one

Guidance literature:

With acetic acid; at 118 ℃; for 2h; regioselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.201800163

upstream raw materials:

trifluoroacetic acid-methyl ester

1-(3-Bromophenyl)ethanone

ethyl trifluoroacetate,

Downstream raw materials:

α-acetoxy-3-bromoacetophenone

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