2-Fluoro-4-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Fluoro-4-(trifluoromethyl)benzoic acid
• CAS No.: 115029-24-8
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.112
• Hs Code.: 29163990
• European Community (EC) Number: 627-844-8
• DSSTox Substance ID: DTXSID10333770
• Nikkaji Number: J524.683K
• Wikidata: Q72477322
• Mol file: 115029-24-8.mol

Synonyms:2-Fluoro-4-(trifluoromethyl)benzoic acid;115029-24-8;Benzoic acid, 2-fluoro-4-(trifluoromethyl)-;2-Fluoro-4-(trifluoromethyl)benzoicacid;2-fluoro-4-trifluoromethylbenzoic acid;MFCD00010322;alpha,alpha,alpha,2-Tetrafluoro-p-toluic acid;SCHEMBL283914;DTXSID10333770;CK1084;AKOS005258546;AC-3988;AM61266;CS-W015234;PS-8047;2-fluoro-4-trifluoromethyl-benzoic acid;SY022939;2-fluoro-4-(trifluoromethyl) benzoic acid;FT-0612324;A20050;EN300-180093;2-Fluoro-4-(trifluoromethyl)benzoic acid, 99%;J-003220

Chemical Property of 2-Fluoro-4-(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: white crystals
• Vapor Pressure: 0.0349mmHg at 25°C
• Melting Point: 168-170 °C(lit.)
• Boiling Point: 231.4 °C at 760 mmHg
• PKA: 2.76±0.10(Predicted)
• Flash Point: 93.7 °C
• PSA: 37.30000
• Density: 1.489 g/cm³
• LogP: 2.54270
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 208.01474201
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

98% ^*data from raw suppliers

2-Fluoro-4-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-37/38-36
• Safety Statements: 26-37/39-36/37/39-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Fluoro-4-(trifluoromethyl)benzoic acid

There total 1 articles about 2-Fluoro-4-(trifluoromethyl)benzoic acid 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-chloro-4-(trifluoromethyl)benzoic acid (23228-45-7) → 2-fluoro-4-(trifluoromethyl)benzoic acid (115029-24-8)

Guidance literature:

With 18-crown-6 ether; potassium fluoride dihydrate; In 1,3-dioxane; Reagent/catalyst; Solvent; Reflux;

Reference yield: 99.0%

methanol (67-56-1) + 2-fluoro-4-(trifluoromethyl)benzoic acid (115029-24-8) → methyl 2-fluoro-4-(trifluoromethyl)benzoate (220162-64-1)

Guidance literature:

With sulfuric acid; In water; for 48h; Reflux;

Reference yield: 94.0%

N,O-dimethylhydroxylamine*hydrochloride (6638-79-5) + 2-fluoro-4-(trifluoromethyl)benzoic acid (115029-24-8) → 2-fluoro-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide

Guidance literature:

2-fluoro-4-(trifluoromethyl)benzoic acid; With 1,1'-carbonyldiimidazole; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

N,O-dimethylhydroxylamine*hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

DOI:10.1021/acs.jmedchem.1c00173

upstream raw materials:

2-chloro-4-(trifluoromethyl)benzoic acid

Downstream raw materials:

2-[3-(5-[(2-Fluoro-4-trifluoromethylbenzoyl)-amino]methyl-6-ethoxy-pyridin-3-yl)phenyl]acetic acid

5-(2-fluoro-4-trifluoromethyl-phenyl)-3H-[1,3,4]oxadiazol-2-one

3-[(5-chloro-2-methoxy-phenyl)methyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-(3H)-one

3-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-(3H)-one

Refernces