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

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
• CAS No.: 18931-60-7
• Molecular Formula: C10H6ClF3O2
• Molecular Weight: 250.605
• Hs Code.: 2914700090
• European Community (EC) Number: 671-545-5
• DSSTox Substance ID: DTXSID80378734
• Nikkaji Number: J1.675.607E
• Wikidata: Q72457693
• Mol file: 18931-60-7.mol

Synonyms:18931-60-7;1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione;1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione;1,3-Butanedione, 1-(4-chlorophenyl)-4,4,4-trifluoro-;MFCD00511276;3-(4-chlorobenzoyl)-1,1,1-trifluoroacetone;1-(4-chlorophenyl)-4,4,4-trifluoro-butane-1,3-dione;SCHEMBL584065;DTXSID80378734;BBL038357;STK301807;ZB0025;AKOS000210598;3N-590S;CS-W012637;C3139;FT-0679214;EN300-22300;D77737;A813315;J-503282;1-(4-Chlorophenyl)-4,4,4-trifluorobutan-1,3-dione;4-(4-chlorophenyl)-1,1,1-trifluoro-2,4-butanedione;1-(4-chloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione;4,4,4-trifluoro-1-[4(chloro)phenyl]-butane-1,3-dione;1-(4-chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (en);1-(4-chlorophenyl)-4,4,4-tris(fluoranyl)butane-1,3-dione;4,4,4-trifluoro-1-[4-(chloro)phenyl]-butane-1,3-dione;4,4,4-trifluoro-1-[4-(chloro)phenyl]-butane-1.3-dione;4.4.4-trifluoro-1-[4-(chloro)phenyl]-butane-1,3-dione;1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione, 97%

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

Chemical Property:

• Appearance/Colour: Yellow crystalline solid
• Vapor Pressure: 0.00176mmHg at 25°C
• Melting Point: 60-61 °C
• Refractive Index: 1.516
• Boiling Point: 292.44 °C at 760 mmHg
• PKA: 5.35±0.25(Predicted)
• Flash Point: 130.663 °C
• PSA: 34.14000
• Density: 1.397 g/cm³
• LogP: 3.04420
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 250.0008416
• Heavy Atom Count: 16
• Complexity: 280

Purity/Quality:

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

1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)Cl
• Uses: 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione is used in the synthesis of anti-inflammatory agents and cyclooxygenase inhibitors as apoptosis-inducing agents.

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

There total 4 articles about 1-(4-Chlorophenyl)-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: 100.0%

→ 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione (18931-60-7)

Guidance literature:

Reference yield: 88.0%

ethyl trifluoroacetate, (383-63-1) + para-chloroacetophenone (99-91-2) → 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione (18931-60-7)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.5h;

para-chloroacetophenone; In tetrahydrofuran; for 2h; Reflux;

DOI:10.1002/anie.201600812

Reference yield: 70.0%

(E)-4-(4-Chloro-phenyl)-1,1,1-trifluoro-4-methoxy-but-3-en-2-one → 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione (18931-60-7)

Guidance literature:

With sulfuric acid; In water; at 50 ℃; for 16h;

DOI:10.1002/ejoc.201201111

upstream raw materials:

ethyl trifluoroacetate,

para-chloroacetophenone

trifluoroacetic acid-methyl ester

Downstream raw materials:

6-(4-chlorophenyl)-3-cyano-4-trifluoromethyl-2(1H)-pyridone

2-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole

2-benzyl-1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione

Refernces

• 1、 Matsubara, Koshi,Oba, Ayumi,Usui, Yoshihiro. "Configurational assignments in trifluoromethylvinyl compounds using through-space carbon-fluorine coupling constants". . p. 761 - 765. Retrieved 1998.
• 2、 Kumar, Rajiv,Vats, Lalit,Bua, Silvia,Supuran, Claudiu T.,Sharma, Pawan K.. "Design and synthesis of novel benzenesulfonamide containing 1,2,3-triazoles as potent human carbonic anhydrase isoforms I, II, IV and IX inhibitors". . p. 545 - 551. Retrieved 2018/06/18.