Benzoic acid, 2-(trifluoroacetyl)- (9CI)

Base Information

• Chemical Name: Benzoic acid, 2-(trifluoroacetyl)- (9CI)
• CAS No.: 203124-56-5
• Molecular Formula: C9H5 F3 O3
• Molecular Weight: 218.132
• Mol file: 203124-56-5.mol

Synonyms:Benzoicacid, 2-(trifluoroacetyl)- (9CI)

Chemical Property of Benzoic acid, 2-(trifluoroacetyl)- (9CI)

Chemical Property:

• Vapor Pressure: 0.000723mmHg at 25°C
• Refractive Index: 1.494
• Boiling Point: 294.7°Cat760mmHg
• PKA: 2.80±0.36(Predicted)
• Flash Point: 132°C
• PSA: 54.37000
• Density: 1.455g/cm³
• LogP: 2.12980

Purity/Quality:

99% ^*data from raw suppliers

2-(2,2,2-trifluoroacetyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Benzoic acid, 2-(trifluoroacetyl)- (9CI)

There total 1 articles about Benzoic acid, 2-(trifluoroacetyl)- (9CI) 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:

2-(2,2,2-Trifluoro-acetyl)-benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester → metronidazole (443-48-1) + 2-(2,2,2-trifluoroacetyl)benzoic acid (203124-56-5)

Guidance literature:

With hydroxide; In 1,4-dioxane; water; at 30 ℃; Rate constant; Thermodynamic data; var. temp., ΔH(excit.), ΔS)(excit.);

DOI:10.1016/S0223-5234(97)89643-2

Reference yield: 48.0%

metronidazole (443-48-1) + 2-(2,2,2-trifluoroacetyl)benzoic acid (203124-56-5) → 2-(2,2,2-Trifluoro-acetyl)-benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester

Guidance literature:

With triphenylphosphine; diethylazodicarboxylate; In diethyl ether; acetone; Ambient temperature;

DOI:10.1016/S0223-5234(97)89643-2

Reference yield:

2-(2,2,2-trifluoroacetyl)benzoic acid (203124-56-5) → 2-(3,5-difluorophenyl)-N-[1-oxo-4-(trifluoromethyl)phthalazin-2(1H)-yl]acetamide (1309191-73-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrazine hydrate / ethanol / 80 °C

2.1: potassium tert-butylate / tetrahydrofuran / 1 h

2.2: 1 h

3.1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide

With potassium tert-butylate; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; hydrazine hydrate; In tetrahydrofuran; ethanol; N,N-dimethyl-formamide;

Downstream raw materials:

2-(3,5-difluorophenyl)-N-[1-oxo-4-(trifluoromethyl)phthalazin-2(1H)-yl]acetamide

2-[1-(4-chlorophenyl)cyclopropyl]-N-[1-oxo-4-(trifluoromethyl)phthalazin-2(1H)-yl]acetamide

2-[1-(4-chlorophenyl)cyclobutyl]-N-[1-oxo-4-(trifluoromethyl)phthalazin-2(1H)-yl]acetamide

N-[1-oxo-4-(trifluoromethyl)phthalazin-2(1H)-yl]-2-(1-phenylcyclopropyl)acetamide

Refernces