1-(3-Chlorophenyl)-2,2,2-trifluoroethanone

Base Information

• Chemical Name: 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone
• CAS No.: 321-31-3
• Molecular Formula: C8H4ClF3O
• Molecular Weight: 208.567
• Hs Code.: 2914700090
• European Community (EC) Number: 675-507-9
• DSSTox Substance ID: DTXSID00374076
• Nikkaji Number: J865.796C
• Wikidata: Q72460033
• Mol file: 321-31-3.mol

Synonyms:1-(3-chlorophenyl)-2,2,2-trifluoroethanone;321-31-3;3'-Chloro-2,2,2-trifluoroacetophenone;MFCD00461896;1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-one;SCHEMBL111125;DTXSID00374076;Benzene, 1-chloro-3-trifluoroacetyl;CK2588;m-chloro-I,I,I-trifluoroacetophenone;trifluoromethyl 3-chlorophenyl ketone;AKOS005259703;DS-15300;SY030135;AM20060158;CS-0019050;FT-0631951;EN300-56251;1-(3-chlorophenyl)-2,2,2-trifluoro-ethanone;3'-Chloro-alpha,alpha,alpha-trifluoroacetophenone;A821154;J-503122;Z852343518;3 inverted exclamation mark -Chloro-2,2,2-trifluoroacetophenone

Chemical Property of 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone

Chemical Property:

• Vapor Pressure: 0.139mmHg at 25°C
• Refractive Index: 1.469
• Boiling Point: 216.6 °C at 760mmHg
• Flash Point: 84.8 °C
• PSA: 17.07000
• Density: 1.396 g/cm³
• LogP: 3.08500
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 207.9902769
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

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

3''-Chloro-2,2,2-trifluoroacetophenone ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=O)C(F)(F)F
• Uses: 3''-Chloro-2,2,2-trifluoroacetophenone

Technology Process of 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone

There total 15 articles about 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone 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: 98.0%

1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-ol (81577-11-9) → 1-(3-chlorophenyl)-2,2,2-trifluoroethanone (321-31-3)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In ethyl acetate; for 24h; Reflux;

DOI:10.1016/j.tetlet.2013.06.045

Reference yield: 97.3%

1-bromo-3-chlorobenzene (108-37-2) + ethyl trifluoroacetate, (383-63-1) → 1-(3-chlorophenyl)-2,2,2-trifluoroethanone (321-31-3)

Guidance literature:

1-bromo-3-chlorobenzene; With n-butyllithium; In tetrahydrofuran; at -78 - -50 ℃; for 1h;

ethyl trifluoroacetate,; In tetrahydrofuran; at -78 - 20 ℃; Reagent/catalyst; Solvent; Temperature;

Reference yield: 88.0%

ethyl trifluoroacetate, (383-63-1) + 3-iodochlorobenzene (625-99-0) → 1-(3-chlorophenyl)-2,2,2-trifluoroethanone (321-31-3)

Guidance literature:

3-iodochlorobenzene; With isopropylmagnesium chloride; In tert-butyl methyl ether; at -20 - -10 ℃; for 1h;

ethyl trifluoroacetate,; In tert-butyl methyl ether; at -20 - 20 ℃;

upstream raw materials:

2,2,2-Trifluoroacetophenone

1-bromo-3-chlorobenzene

N,N-diethyl-2,2,2-trifluoroacetamide

3-iodochlorobenzene

Downstream raw materials:

1-chloro-3-(1,1-dichloro-2,2,2-trifluoro-ethyl)-benzene

1-(3-chlorophenyl)-1-(trifluoromethyl)ethanol

1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-ol

1-chloro-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene

Refernces

• 1、 -. "Novel Friedel-Crafts reaction method and catalyst thereof". Paragraph 0201; 0204. . Retrieved 2020/02/29.
• 2、 -. "Method for preparing 4-chloro-2-(trifluoroacetyl)aniline hydrochloride hydrate and free alkalis thereof". Paragraph 0113; 0114; 0115; 0116; 0121; 0122; 0123; 0124. . Retrieved 2017/04/28.