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

Base Information

• Chemical Name: 1-(3,4-Dichlorophenyl)-4,4,4-trifluorobutane-1,3-dione
• CAS No.: 2712-68-7
• Molecular Formula: C10H5 Cl2 F3 O2
• Molecular Weight: 285.05
• Hs Code.: 2914700090
• European Community (EC) Number: 892-620-0
• DSSTox Substance ID: DTXSID50498635
• Wikidata: Q82348821
• Mol file: 2712-68-7.mol

Synonyms:2712-68-7;1-(3,4-dichlorophenyl)-4,4,4-trifluorobutane-1,3-dione;1-(3,4-Dichloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione;1-(3,4-Dichlorobenzoyl)-3,3,3-trifluoroacetone;SCHEMBL1349410;DTXSID50498635;MFCD03419770;AKOS000210595;AB93390;CS-0262065;FT-0768571;EN300-81171;A818921;1-(3, 4-dichlorophenyl)-4, 4, 4-trifluorobutane-1, 3-dione;1-(3,4-DICHLOROPHENYL)-4,4,4-TRIFLUORO-1,3-BUTANEDIONE

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

Chemical Property:

• Boiling Point: 338.1±42.0 °C(Predicted)
• PKA: 4.80±0.25(Predicted)
• PSA: 34.14000
• Density: 1.489±0.06 g/cm3(Predicted)
• LogP: 3.69760
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.9618693
• Heavy Atom Count: 17
• Complexity: 317

Purity/Quality:

97% ^*data from raw suppliers

1-(3,4-Dichlorophenyl)-4,4,4-trifluorobutane-1,3-dione 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)CC(=O)C(F)(F)F)Cl)Cl

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

There total 2 articles about 1-(3,4-Dichlorophenyl)-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: 40.0%

→ 1-(3,4-dichloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione (2712-68-7)

Guidance literature:

Reference yield:

ethyl trifluoroacetate, (383-63-1) + 3',4'-dichloroacetophenone (2642-63-9) → 1-(3,4-dichloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione (2712-68-7)

Guidance literature:

With sodium methylate; In methanol; for 24h; Heating;

DOI:10.1021/jm960803q

Reference yield: 90.0%

5-amino-1H-pyrazole-3-carboxylic acid (124004-31-5,887408-52-8) + 1-(3,4-dichloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione (2712-68-7) → 5-(3,4-dichloro-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (329212-64-8)

Guidance literature:

In acetic acid;

upstream raw materials:

ethyl trifluoroacetate,

3',4'-dichloroacetophenone

Downstream raw materials:

5-(3,4-dichloro-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C₁₃H₅Cl₂F₃N₂S

C₁₉H₁₄Cl₂F₃N₃O₂S