4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione

Base Information

• Chemical Name: 4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione
• CAS No.: 23975-63-5
• Molecular Formula: C10H6BrF3O2
• Molecular Weight: 295.056
• Hs Code.: 2914700090
• European Community (EC) Number: 675-629-2
• DSSTox Substance ID: DTXSID80655693
• Wikidata: Q82569914
• Mol file: 23975-63-5.mol

Synonyms:4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione;23975-63-5;1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione;1-(2-Bromophenyl)-4,4,4-trifluoro-1,3-butanedione;DTXSID80655693;GOHPFCXEXBKPLP-UHFFFAOYSA-N;AMY23872;MFCD09064931;AKOS000210357;AB90287;CS-0320628;I10021

Chemical Property of 4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione

Chemical Property:

• Vapor Pressure: 0.000983mmHg at 25°C
• Boiling Point: 302.6°C at 760 mmHg
• PKA: 5.67±0.23(Predicted)
• Flash Point: 136.8°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:

99.90% ^*data from raw suppliers

4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione

There total 2 articles about 4,4,4-Trifluoro-1-(2-bromophenyl)-1,3-butanedione 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) + 2-bromophenyl methyl ketone (2142-69-0) → 1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-63-5)

Guidance literature:

ethyl trifluoroacetate,; With potassium tert-butylate; In diethyl ether; at 20 ℃; for 0.75h;

2-bromophenyl methyl ketone; In diethyl ether;

DOI:10.1039/c001987a

Reference yield:

2,2,2-trifluoroethyl trifluoroacetate (407-38-5) + 2-bromophenyl methyl ketone (2142-69-0) → 1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-63-5)

Guidance literature:

2-bromophenyl methyl ketone; With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane; In tetrahydrofuran; hexane; at -78 ℃; for 0.583333h; Inert atmosphere;

2,2,2-trifluoroethyl trifluoroacetate; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1002/adsc.201600980

Reference yield: 96.0%

1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-63-5) → 2-bromobenzoic-acid (88-65-3)

Guidance literature:

With oxygen; sodium hydrogencarbonate; In acetonitrile; for 4h; Molecular sieve; Irradiation;

DOI:10.1016/j.tetlet.2016.11.002

upstream raw materials:

ethyl trifluoroacetate,

2-bromophenyl methyl ketone

2,2,2-trifluoroethyl trifluoroacetate

Downstream raw materials:

2-bromobenzoic-acid

2-bromo-ω-diazoacetophenone

Refernces

• 1、 Kale, Balaji S.,Lee, Hsin-Fu,Liu, Rai-Shung. "A Sequential Route to Cyclopentenes from 1,6-Enynes and Diazo Ketones through Gold and Rhodium Catalysis". supporting information. p. 402 - 409. Retrieved 2017/02/10.
• 2、 Ye, Wei-Ping,Shi, Xin-Cui,Li, Bai-Xiang,Liu, Jing-Yu,Li, Yue-Sheng,Cheng, Yan-Xiang,Hu, Ning-Hai. "Synthesis and characterization of the titanium complexes bearing two β-enaminoketonato ligands with electron withdrawing groups/modified phenyls and their behaviors for ethylene (co-)polymerization". experimental part. p. 9000 - 9007. Retrieved 2011/01/11.