3-(Trifluoromethyl)phenylacetone

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenylacetone
• CAS No.: 21906-39-8
• Molecular Formula: C10H9F3O
• Molecular Weight: 202.176
• Hs Code.: 29147000
• European Community (EC) Number: 244-652-6
• UNII: UX2CXD4DHD
• DSSTox Substance ID: DTXSID50176320
• Nikkaji Number: J225.479D
• Wikidata: Q72512260
• Mol file: 21906-39-8.mol

Synonyms:21906-39-8;3-(Trifluoromethyl)phenylacetone;1-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(Trifluoromethyl)phenyl]-2-propanone;m-(trifluoromethyl)phenylacetone;1-[3-(Trifluoromethyl)phenyl]acetone;1-(3-(Trifluoromethyl)phenyl)propan-2-one;(3-trifluoromethyl)phenylacetone;2-Propanone, 1-[3-(trifluoromethyl)phenyl]-;m-Trifluoromethylphenylacetone;1-(3-Trifluoromethylphenyl)-2-propanone;1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone;MFCD00000397;m-(Trifluoromethyl)benzyl methyl ketone;2-Propanone, 1-(.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-;1-(3-(trifluoromethyl)phenyl)acetone;3-(Trifluormethyl)phenylacetone;3-TRIFLUOROMETHYLPHENYLACETONE;UX2CXD4DHD;SCHEMBL265041;1-(alpha,alpha,alpha-Trifluoro-m-tolyl)-2-propanone;JPHQCDCEBDRIOL-UHFFFAOYSA-;DTXSID50176320;[m-(Trifluoromethyl)phenyl]acetone;[3-(Trifluoromethyl)phenyl]acetone;EINECS 244-652-6;AKOS009158572;3-(Trifluoromethyl)phenylacetone, 97%;1-[3-(Trifluoromethyl)phenyl]acetone #;AC-24178;SY016345;TS-02868;1-(3-trifluoromethyl-phenyl)-propan-2-one;1-[3-(trifluoromethyl)phenyl]-propan-2-one;A4692;FT-0613951;T1693;EN300-160294;W-107514;2-Propanone, 1-(alpha,alpha,alpha-trifluoro-m-tolyl)-;Z992965678;1-(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)-2-propanone

Chemical Property of 3-(Trifluoromethyl)phenylacetone

Chemical Property:

• Appearance/Colour: Clear yellow liquid
• Vapor Pressure: 0.00322mmHg at 25°C
• Refractive Index: n20/D 1.457(lit.)
• Boiling Point: 283.1 °C at 760 mmHg
• Flash Point: 88.9 °C
• PSA: 17.07000
• Density: 1.193 g/cm³
• LogP: 2.83690
• Storage Temp.: Refrigerator
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.06054939
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

99.9% ^*data from raw suppliers

3-(Trifluoromethyl)phenylacetone >98.0%(GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC1=CC(=CC=C1)C(F)(F)F
• Uses: 3-(Trifluoromethyl)phenylacetone was used in the synthesis of:(±)-[1-(3-trifluoromethyl)phenyl]-2-propylamine via reductive amination reactionN-{2-[1-methyl-2-(3-trifluoromethylphenyl]}-aminoethanol

Technology Process of 3-(Trifluoromethyl)phenylacetone

There total 27 articles about 3-(Trifluoromethyl)phenylacetone 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: 90.0%

Isopropenyl acetate (108-22-5) + 3-trifluoromethylaniline (98-16-8) → 3-(trifluoromethyl)phenylacetone (21906-39-8)

Guidance literature:

3-trifluoromethylaniline; With hydrogenchloride; sodium nitrite; at -5 - 2 ℃; for 1h;

With hydrogenchloride; hydrogen fluoride; boric acid; for 2.5h; cooling;

Isopropenyl acetate; With copper(I) oxide; sodium acetate; at 20 - 25 ℃; for 6h;

DOI:10.1080/00397910601163950

Reference yield: 80.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + chloroacetone (78-95-5) → 3-(trifluoromethyl)phenylacetone (21906-39-8)

Guidance literature:

With (2,2'-bipyridine)nickel(II) dibromide; tetrabutylammonium tetrafluoroborate; In N,N-dimethyl-formamide; at 70 ℃; i = 250 mA, nickel-sponge cathode;

DOI:10.1021/jo9518314

Reference yield: 74.0%

1-[(3′-trifluoromethyl)phenyl]-2-propanol (135561-75-0,135561-78-3,621-45-4) → 3-(trifluoromethyl)phenylacetone (21906-39-8) + (S)-1-[(3′-trifluoromethyl)phenyl]-2-propanol (135561-75-0) + (R)-1-(3’-trifluoromethylphenyl)-2-propanol (135561-78-3)

Guidance literature:

With Sphingomonas paucimobilis NCIMB 8195; In water; N,N-dimethyl-formamide; for 120h;

DOI:10.1021/jo015770n

upstream raw materials:

2-Nitro-1-<3-trifluormethyl-phenyl>-propen-(1)

C₁₇H₁₄F₃N

acetic anhydride

3-Trifluoromethylbenzyl chloride

Downstream raw materials:

3-<3-(trifluoromethyl)phenyl>-2-butanone

N-(3-phenylpropyl)-1-<3-(trifluoromethyl)phenyl>-2-aminopropane

N-idrossifenfluramina

N-<2-ethyl>-1-methyl-2-(3-trifluoromethylphenyl)ethylamine