1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-one

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-one
• CAS No.: 121194-36-3
• Molecular Formula: C₉H₆ClF₃O
• Molecular Weight: 222.594
• DSSTox Substance ID: DTXSID601249730
• Nikkaji Number: J3.133.763A
• Mol file: 121194-36-3.mol

Synonyms:1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one;121194-36-3;SCHEMBL10812330;PLTVOBWRGAWZOU-UHFFFAOYSA-N;DTXSID601249730;AKOS009339408;CS-0456986;4'-Chloro-beta,beta,beta-trifluoropropiophenone;EN300-121099;1-(4-Chlorophenyl)-3,3,3-trifluoro-1-propanone;Z385417316

Chemical Property of 1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-one

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.0059270
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-one

There total 38 articles about 1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-one 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: 97.0%

1-(4-chlorophenyl)vinyl trifluoromethanesulfonate (56039-40-8) → 1-(4-chlorophenyl)-3,3,3-trifluoro-propan-1-one (121194-36-3)

Guidance literature:

With methanedisulfonic acid ; ammonium salt; silver nitrate; In water; tert-butyl alcohol; at 30 ℃; for 6h;

DOI:10.1002/anie.201608507

Reference yield: 95.0%

Togni's reagent II (887144-94-7) + ((1-(4-chlorophenyl)vinyl)oxy)triethylsilane (1610846-19-9) → 1-(4-chlorophenyl)-3,3,3-trifluoro-propan-1-one (121194-36-3)

Guidance literature:

With copper(I) thiocyanate; In N,N-dimethyl-formamide; at 20 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1021/jo500713f

Reference yield: 92.0%

1-(4-chlorophenyl)vinyl acetate (22479-32-9) + Langlois reagent (2926-29-6) → 1-(4-chlorophenyl)-3,3,3-trifluoro-propan-1-one (121194-36-3)

Guidance literature:

With tert.-butylhydroperoxide; copper(l) iodide; In water; acetonitrile; at 0 - 20 ℃; for 2h;

DOI:10.1016/j.jfluchem.2014.01.020

upstream raw materials:

1-(4-chlorophenyl)-3,3,3-trifluoro-1-propyne

[(E)-1-(4-Chloro-phenyl)-3,3,3-trifluoro-propenyl]-methyl-diazene

trifluoromethane sulfonyl chloride

((1-(4-chlorophenyl)vinyl)oxy)trimethylsilane