Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-

Base Information

• Chemical Name: Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-
• CAS No.: 51326-37-5
• Deprecated CAS: 66231-34-3,253312-75-3
• Molecular Formula: C12H13 Cl3 O
• Molecular Weight: 279.594
• European Community (EC) Number: 257-138-1
• DSSTox Substance ID: DTXSID60885951
• Nikkaji Number: J261.690D
• Wikidata: Q82864660
• Mol file: 51326-37-5.mol

Synonyms:51326-37-5;Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-;P-TERT-BUTYL-2,2,2-TRICHLOROACETOPHENONE;1-(4-tert-butylphenyl)-2,2,2-trichloroethanone;EINECS 257-138-1;2,2,2-Trichloro-4-tert-butyl acetophenone;Ethanone, 2,2,2-trichloro-1-(4-(1,1-dimethylethyl)phenyl)-;2,2,2-Trichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one;2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethan-1-one;C12H13Cl3O;SCHEMBL126248;C12-H13-Cl3-O;DTXSID60885951;2,2,2-trichloro-4'-tert.butylacetophenone;FT-0770003;1-(4-(tert-butyl)phenyl)-2,2,2-trichloroethanone;2,2,2-Trichloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone

Chemical Property of Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-

Chemical Property:

• Vapor Pressure: 0.00028mmHg at 25°C
• Boiling Point: 322.4°Cat760mmHg
• Flash Point: 135.7°C
• PSA: 17.07000
• Density: 1.26g/cm³
• LogP: 4.53700
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 278.003198
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%Min ^*data from raw suppliers

PARA-TERT-BUTYL-2,2,2-TRICHLOROACETOPHENONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-

There total 3 articles about Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]- 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: 91.0%

1-(4-(tert-butyl)phenyl)-2,2,2-trichloroethan-1-ol (59202-36-7) → 1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one (51326-37-5)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In tert-butyl alcohol; at 80 ℃; for 4h;

DOI:10.1134/S1070428021050079

Reference yield: 64.0%

3-(4-(tert-butyl)phenyl)propiolic acid (220006-53-1) → 1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one (51326-37-5)

Guidance literature:

With trichloroisocyanuric acid; water; In acetonitrile; at 25 ℃; for 12h;

DOI:10.1002/adsc.201701116

Reference yield: 45.0%

tert-butylbenzene (253185-03-4,253185-04-5) + trifluoroacetyl chloride (76-02-8) → 1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one (51326-37-5)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at -30 ℃; for 96h; Inert atmosphere;

DOI:10.1039/c3cc39147g

upstream raw materials:

tert-butylbenzene

trifluoroacetyl chloride

3-(4-(tert-butyl)phenyl)propiolic acid

1-(4-(tert-butyl)phenyl)-2,2,2-trichloroethan-1-ol

Downstream raw materials:

biphenyl

1‐(4‐tert‐butylphenyl)‐2,2‐dichloroethan‐1‐one

1-(4(t-butyl)phenyl)-2,2-dichloroethanone