3-(Trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenylacetic acid
• CAS No.: 351-35-9
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.149
• Hs Code.: 29163990
• European Community (EC) Number: 206-511-7
• UNII: FL2Q5QY24R
• DSSTox Substance ID: DTXSID8059849
• Nikkaji Number: J34E
• Wikidata: Q63392136
• Mol file: 351-35-9.mol

Synonyms:3-(Trifluoromethyl)phenylacetic acid;351-35-9;2-[3-(trifluoromethyl)phenyl]acetic acid;m-(trifluoromethyl)phenylacetic acid;2-(3-(trifluoromethyl)phenyl)acetic acid;Benzeneacetic acid, 3-(trifluoromethyl)-;MFCD00004339;3-Trifluoromethylphenylacetic acid;(a,a,a-trifluoro-m-tolyl)acetic acid;[3-(trifluoromethyl)phenyl]acetic acid;(alpha,alpha,alpha-Trifluoro-3-tolyl)acetic acid;FL2Q5QY24R;(alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid;EINECS 206-511-7;3-(Trifluoromethyl)benzeneacetic acid;(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetic acid;3-TRIFLUOROMETHYL PHENYLACETIC ACID;UNII-FL2Q5QY24R;SCHEMBL378581;DTXSID8059849;BLXXCCIBGGBDHI-UHFFFAOYSA-;m-Trifluoromethylphenylacetic acid;3'-Trifluoromethylbenzenacetic acid;3-trifluoromethyl-phenylacetic acid;3-trifluoromethylphenyl acetic acid;(3-trifluoromethylphenyl)acetic acid;3-trifluoromethyl- phenylacetic acid;3-CYANO-5-IODO(1H)INDAZOLE;BBL022992;STK374500;(3-trifluoromethylphenyl)-acetic acid;3-(trifluoromethyl)-phenylacetic acid;AKOS000119412;(3-trifluoromethyl-phenyl)-acetic acid;CS-W015433;PS-8154;3-TRIFLUOROMETHYLBENZENEACETIC ACID;AC-25733;SY016805;(M-TRIFLUOROMETHYLPHENYL)ACETIC ACID;2-(3-(trifluoromethyl)phenyl) acetic acid;3-(Trifluoromethyl)phenylacetic acid, 97%;AM20060022;FT-0613950;T1662;3-(TRIFLUOROMETHYL)-BENZENEACETIC ACID;EN300-20334;A21844;AE-562/13465019;W-106691;Q63392136;F2191-0127;Z104477770;(ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID;3-(Trifluoromethyl)phenylacetic acid, purum, >=99.0% (T);ACETIC ACID, (.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-;m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid

Chemical Property of 3-(Trifluoromethyl)phenylacetic acid

Chemical Property:

• Appearance/Colour: white to pale yellow crystalline powder
• Vapor Pressure: 0.0105mmHg at 25°C
• Melting Point: 76-79 °C(lit.)
• Boiling Point: 251.8 °C at 760 mmHg
• PKA: 4.14±0.10(Predicted)
• Flash Point: 106.1 °C
• PSA: 37.30000
• Density: 1.357 g/cm³
• LogP: 2.33250
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 204.03981395
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

99% ^*data from raw suppliers

3-(Trifluoromethyl)phenylacetic Acid >98.0%(T) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
• Uses: 3-(Trifluoromethyl)phenylacetic acid is used as a reactant in a mechanistic study on ligand-accelerated C-H activation reactions.

Technology Process of 3-(Trifluoromethyl)phenylacetic acid

There total 18 articles about 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: 87.0%

3-trifluoromethylphenylacetonitrile (2338-76-3) → 3-(trifluoromethyl)phenylacetic acid (351-35-9)

Guidance literature:

3-trifluoromethylphenylacetonitrile; With sodium hydroxide; water; Heating / reflux;

With hydrogenchloride; In water; pH=2;

Reference yield: 76.0%

1-(2,2-dibromoethenyl)-3-(trifluoromethyl)benzene (1430102-37-6) → 3-(trifluoromethyl)phenylacetic acid (351-35-9)

Guidance literature:

1-(2,2-dibromoethenyl)-3-(trifluoromethyl)benzene; With n-butyllithium; In tetrahydrofuran; at 0 ℃; for 1.5h;

With 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; In tetrahydrofuran; for 2h;

Reference yield: 74.0%

carbon dioxide (124-38-9,18923-20-1) + C10H9F3O3 → 3-(trifluoromethyl)phenylacetic acid (351-35-9)

Guidance literature:

carbon dioxide; C₁₀H₉F₃O₃; With dmap; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; caesium carbonate; N-ethyl-N,N-diisopropylamine; 1,2-bis-(diphenylphosphino)ethane; bis(dibenzylideneacetone)-palladium⁽⁰⁾; at 100 ℃; for 6h; Irradiation; Sealed tube;

With hydrogenchloride;

DOI:10.1002/cssc.202102095

upstream raw materials:

carbon dioxide

3-Trifluoromethylbenzyl chloride

3-trifluoromethylphenylacetonitrile

methanol

Downstream raw materials:

N,N-Dimethyl-2-(3-trifluoromethyl-phenyl)-acetamide

5-Methyl-2-(3'-trifluormethyl-phenyl)-1,3-indandion

2-(3'-Trifluormethylphenyl)-5-nitro-1,3-indandion

2-(3'-Trifluormethylphenyl)-4-nitro-1,3-indandion

Refernces

• 1、 Iwasawa, Nobuharu,Jin, Yushu,Toriumi, Naoyuki. "Visible-Light-Enabled Carboxylation of Benzyl Alcohol Derivatives with CO2 Using a Palladium/Iridium Dual Catalyst". . . Retrieved 2021/12/14.
• 2、 -. "FENFLURAMINE COMPOSITIONS AND METHODS OF PREPARING THE SAME". Paragraph 0153. . Retrieved 2017/07/14.