4-(Trifluoromethyl)benzoyl fluoride

Base Information

• Chemical Name: 4-(Trifluoromethyl)benzoyl fluoride
• CAS No.: 368-94-5
• Molecular Formula: C8H4F4O
• Molecular Weight: 192.113
• Hs Code.: 2916399090
• European Community (EC) Number: 206-715-6
• UNII: WT6K3FYP2M
• DSSTox Substance ID: DTXSID3059898
• Nikkaji Number: J213.557D
• Wikidata: Q81988991
• Mol file: 368-94-5.mol

Synonyms:4-(Trifluoromethyl)benzoyl fluoride;368-94-5;p-Trifluoromethylbenzoyl fluoride;Benzoyl fluoride, 4-(trifluoromethyl)-;EINECS 206-715-6;starbld0009842;WT6K3FYP2M;SCHEMBL9069999;DTXSID3059898;p-(Trifluoromethyl)benzoyl fluoride;Benzoyl fluoride, 4-trifluoromethyl-;MFCD00039230;4-(Trifluoromethyl)benzoyl fluoride #;AKOS006229580;FS-5068;4-(Trifluoromethyl)benzoic acid fluoride;FT-0616920;W-109531

Chemical Property of 4-(Trifluoromethyl)benzoyl fluoride

Chemical Property:

• Boiling Point: 178.2 °C at 760 mmHg
• Flash Point: 64.8 °C
• PSA: 17.07000
• Density: 1.339 g/cm³
• LogP: 2.81510
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.01982740
• Heavy Atom Count: 13
• Complexity: 191

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethyl)benzoyl fluoride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)F)C(F)(F)F

Technology Process of 4-(Trifluoromethyl)benzoyl fluoride

There total 18 articles about 4-(Trifluoromethyl)benzoyl fluoride 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: 99.1%

4-trichloromethylbenzoyl chloride (14815-86-2) → 4-trifluoromethyl-benzoyl fluoride (368-94-5)

Guidance literature:

With hydrogen fluoride; at 70 - 90 ℃; for 13.5h; under 7500.75 Torr; Autoclave;

Reference yield: 80.0%

4-Trifluoromethylbenzaldehyde (455-19-6) → 4-trifluoromethyl-benzoyl fluoride (368-94-5)

Guidance literature:

With trichloroisocyanuric acid; cesium fluoride; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.0c04087

Reference yield: 73.0%

(E)-2-(hydroxyimino)-1-(4-(trifluoromethyl)phenyl)propan-1-one → 4-trifluoromethyl-benzoyl fluoride (368-94-5)

Guidance literature:

With diethylamino-sulfur trifluoride; In dichloromethane; at 20 ℃; for 0.166667h; chemoselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02603

upstream raw materials:

terephthalic acid

4-trichloromethylbenzoyl chloride

1,4-benzenedicarboxylic acid dimethyl ester

4-Trifluoromethylbenzaldehyde

Downstream raw materials:

4-trifluoromethylbenzoic acid

4-trifluoromethylphenylboronic acid pinacol ester

2-(4-(trifluoromethyl)phenyl)-quinoline

1-(4-methylphenyl)-2-(4-trifluoromethylphenyl)acetylene

Refernces

• 1、 Mao, Siyu,Kramer, Jordan H.,Sun, Haoran. "Deoxyfluorination of Carboxylic Acids with KF and Highly Electron-Deficient Fluoroarenes". . p. 6066 - 6074. Retrieved 2021/05/29.
• 2、 -. "METHOD AND REAGENT FOR DEOXYFLUORINATION". Paragraph 0111-0112; 0114-0115; 0136. . Retrieved 2021/05/29.