1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-

Base Information

• Chemical Name: 1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-
• CAS No.: 582-73-0
• Molecular Formula: C9H6F3NO2
• Molecular Weight: 217.147
• Hs Code.: 2933399090
• European Community (EC) Number: 675-628-7
• NSC Number: 42763
• UNII: V52H5E9E5U
• DSSTox Substance ID: DTXSID6060391
• Nikkaji Number: J105.378G
• Wikidata: Q72513348
• ChEMBL ID: CHEMBL1089782
• Mol file: 582-73-0.mol

Synonyms:582-73-0;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-;4,4,4-trifluoro-1-(pyridin-3-yl)butane-1,3-dione;4,4,4-Trifluoro-1-(3-pyridyl)-1,3-butanedione;1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridyl)-;4,4,4-trifluoro-1-(pyridine-3-yl)butane-1,3-dione;V52H5E9E5U;4,4,4-Trifluoro-1-(3-pyridinyl)-1,3-butanedione;4,4,4-Trifluoro-1-pyridin-3-yl-butane-1,3-dione;NSC 42763;NSC-42763;4,4,4-trifluoro-1-pyridin-3-ylbutane-1-3-dione;C9H6F3NO2;NSC42763;UNII-V52H5E9E5U;4,4,4-Trifluoro-1-(pyridine-3-yl)-1,3-butanedione;SCHEMBL1925385;CHEMBL1089782;DTXSID6060391;C9-H6-F3-N-O2;CCG-42299;MFCD00041857;STK508285;AKOS000115261;1, 4,4,4-trifluoro-1-(3-pyridyl)-;1, 4,4,4-trifluoro-1-(3-pyridinyl)-;CS-0269316;FT-0757502;EN300-01275;F88060;1-(3-Pyridyl)-4,4,4-trifluoro-1,3-butanedione;4,4,4-Trifluoro-1-(3-pyridyl)butane-1,3-dione;1-pyridin-3-yl-4,4,4-trifluoro-butane-1,3-dione;SR-01000632310-1;1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl);4,4,4-Trifluoro-1-(3-pyridinyl)-1,3-butanedione #;BRD-K92681500-001-01-4;Butane-1,3-dione, 4,4,4-trifluoro-1-(3-pyridyl)-

Chemical Property of 1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-

Chemical Property:

• Vapor Pressure: 0.00792mmHg at 25°C
• Melting Point: 173-174°C
• Refractive Index: 1.501
• Boiling Point: 276 °C at 760 mmHg
• Flash Point: 120.7 °C
• PSA: 47.03000
• Density: 1.351g/cm³
• LogP: 1.78580
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 217.03506292
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

98%min ^*data from raw suppliers

4,4,4-Trifluoro-1-(pyridin-3-yl)butane-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(=CN=C1)C(=O)CC(=O)C(F)(F)F

Technology Process of 1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-

There total 2 articles about 1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)- 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: 82.0%

methyl-3-pyridylketone (350-03-8) + ethyl trifluoroacetate, (383-63-1) → 4,4,4-trifluoro-1-(pyridin-3-yl)butane-1,3-dione (582-73-0)

Guidance literature:

methyl-3-pyridylketone; ethyl trifluoroacetate,; With methanol; sodium; at 0 - 20 ℃; for 3h; Heating / reflux;

With acetic acid; In water; pH=5; Product distribution / selectivity;

Reference yield:

→ 4,4,4-trifluoro-1-(pyridin-3-yl)butane-1,3-dione (582-73-0)

Guidance literature:

entspr. Acetylverb., CF3CO2Et;

Reference yield: 100.0%

4,4,4-trifluoro-1-(pyridin-3-yl)butane-1,3-dione (582-73-0) + Cyanothioacetamide (7357-70-2) → 6-thioxo-4-(trifluoromethyl)-1,6-dihydro[2,3'-bipyridine]-5-carbonitrile

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In ethanol; Reflux;

upstream raw materials:

methyl-3-pyridylketone

ethyl trifluoroacetate,

Downstream raw materials:

4-(5-pyridin-3-yl-3-trifluoromethyl-pyrazol-1-yl)-benzonitrile

4-(5-hydroxy-3-pyridin-3-yl-5-trifluorom,ethyl-4,5-dihydro-pyrazol-1-yl)-benzonitrile

cyclohexanecarboxylic acid [5-(5-hydroxy-3-pyridin-3-yl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-pyrazin-2-yl]-amide

4-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-benzonitrile

Refernces

• 1、 Leng, Daniel J.,Black, Conor M.,Pattison, Graham. "One-pot synthesis of difluoromethyl ketones by a difluorination/fragmentation process". supporting information. p. 1531 - 1535. Retrieved 2016/02/10.
• 2、 Lo, Ho Yin,Man, Chuk C.,Fleck, Roman W.,Farrow, Neil A.,Ingraham, Richard H.,Kukulka, Alison,Proudfoot, John R.,Betageri, Raj,Kirrane, Tom,Patel, Usha,Sharma, Rajiv,Hoermann, Mary Ann,Kabcenell, Alisa,Lombaert, Stéphane De. "Substituted pyrazoles as novel sEH antagonist: Investigation of key binding interactions within the catalytic domain". scheme or table. p. 6379 - 6383. Retrieved 2010/12/19.