2-Fluoro-3-(trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 2-Fluoro-3-(trifluoromethyl)phenylacetic acid
• CAS No.: 178748-05-5
• Molecular Formula: C₉H₆F₄O₂
• Molecular Weight: 222.139
• Hs Code.: 2916399090
• European Community (EC) Number: 621-116-3
• DSSTox Substance ID: DTXSID10939115
• Wikidata: Q72477326
• Mol file: 178748-05-5.mol

Synonyms:2-Fluoro-3-(trifluoromethyl)phenylacetic acid;194943-83-4;2-[2-fluoro-3-(trifluoromethyl)phenyl]acetic Acid;2-fluoro-3-trifluoromethylphenylacetic acid;2-(2-fluoro-3-(trifluoromethyl)phenyl)acetic acid;2-Fluoro-3-(trifluoromethyl)phenylaceticacid;[2-fluoro-3-(trifluoromethyl)phenyl]acetic acid;SCHEMBL305056;AMY2976;DTXSID10939115;CK1032;MFCD00061185;AKOS005258523;CS-W013119;PS-7834;BP-12806;FT-0676182;FT-0734146;EN300-76247;A813769;2-Fluoro-3-(trifluoromethyl)phenylacetic acid, 98%;J-012628

Chemical Property of 2-Fluoro-3-(trifluoromethyl)phenylacetic acid

Chemical Property:

• Melting Point: 113-116 °C(lit.)
• Boiling Point: 258.333 °C at 760 mmHg
• Flash Point: 110.036 °C
• PSA: 37.30000
• Density: 1.437 g/cm³
• LogP: 2.47160
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 222.03039208
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl2-Fluoro-3-(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Fluoro-3-(trifluoromethyl)phenylacetic acid

There total 3 articles about 2-Fluoro-3-(trifluoromethyl)phenylacetic 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: 84.2%

methanol (67-56-1) + 2-fluoro-3-(trifluoromethyl)benzoic acid (115029-22-6) → methyl 2-fluoro-3-(trifluoromethyl)benzoate (178748-05-5)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 20 ℃; for 2h; Reflux;

Reference yield:

2-fluoro-3-(trifluoromethyl)benzoic acid (115029-22-6) → methyl 2-fluoro-3-(trifluoromethyl)benzoate (178748-05-5)

Guidance literature:

Reference yield:

1-fluoro-2-trifluoromethylbenzene (392-85-8) → methyl 2-fluoro-3-(trifluoromethyl)benzoate (178748-05-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium diisopropyl amide / tetrahydrofuran / 1 h / -78 °C / Inert atmosphere

1.2: 1.83 h / -78 °C

2.1: thionyl chloride / N,N-dimethyl-formamide / 2 h / 20 °C / Reflux

With thionyl chloride; lithium diisopropyl amide; In tetrahydrofuran; N,N-dimethyl-formamide;

upstream raw materials:

2-fluoro-3-(trifluoromethyl)benzoic acid

methanol

1-fluoro-2-trifluoromethylbenzene

Refernces

• 1、 -. "BISARYL AMIDES AS NRF2 REGULATORS". Page/Page column 336. . Retrieved 2018/09/11.
• 2、 -. "Isoxazole derivatives". . . Retrieved 2008/06/13.