3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE

Base Information

• Chemical Name: 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE
• CAS No.: 27328-86-5
• Molecular Formula: C10H6F3NO
• Molecular Weight: 213.159
• Hs Code.: 2926909090
• Mol file: 27328-86-5.mol

Synonyms:3-(Trifluoromethyl)benzoylacetonitrile;3-Oxo-3-(3-trifluoromethylphenyl)propanenitrile;3-Oxo-3-(3-trifluoromethylphenyl)propionitrile;m-(Trifluoromethyl)benzoylacetonitrile;

Chemical Property of 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE

Chemical Property:

• Vapor Pressure: 0.00389mmHg at 25°C
• Melting Point: 60-62 °C
• Refractive Index: 1.469
• Boiling Point: 280 °C at 760 mmHg
• PKA: 7.04±0.10(Predicted)
• Flash Point: 123.1 °C
• PSA: 40.86000
• Density: 1.296 g/cm³
• LogP: 2.80178

Purity/Quality:

99%, ^*data from raw suppliers

3-(Frifluoromethyl)benzoylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 3-(Trifluoromethyl)benzoylacetonitrile is used as a pharmaceutical intermediate.

Technology Process of 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE

There total 7 articles about 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE 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: 89.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + cyanoacetic acid tert-butyl ester (1116-98-9) + 9-methyl-9H-fluorene-9-carbonyl chloride (82102-37-2) → 3-trifluoromethylbenzoylacetonitrile (27328-86-5)

Guidance literature:

3-bromo-1-trifluoromethylbenzene; cyanoacetic acid tert-butyl ester; 9-methyl-9H-fluorene-9-carbonyl chloride; With dichloro(1,5-cyclooctadiene)palladium(II); N-Methyldicyclohexylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; magnesium chloride; tri tert-butylphosphoniumtetrafluoroborate; In 1,4-dioxane; at 100 ℃; for 18h; Glovebox; Inert atmosphere;

With formic acid; In 1,4-dioxane; for 1h; Inert atmosphere;

DOI:10.1021/acs.joc.5b02897

Reference yield:

ethyl 3-(trifluoromethyl)benzoate (76783-59-0) + acetonitrile (75-05-8,26809-02-9) → 3-trifluoromethylbenzoylacetonitrile (27328-86-5)

Guidance literature:

With sodium hydride; In toluene; at 90 ℃; for 24h;

DOI:10.1080/00397919908085772

Reference yield:

(Z)-3-Amino-3-(3-trifluoromethyl-phenyl)-acrylonitrile → 3-trifluoromethylbenzoylacetonitrile (27328-86-5)

Guidance literature:

With hydrogenchloride; In chloroform;

DOI:10.1021/jm00197a020

upstream raw materials:

ethyl 3-(trifluoromethyl)benzoate

acetonitrile

potassium cyanide

2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone

Downstream raw materials:

2-hydroxyimino-3-oxo-3-(3-trifluoromethylphenyl)propanenitrile

LUF₅₄₆₉

3-(3-(Trifluoromethyl)phenyl)-5-aminoisoxazole

3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-5-amine

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