2-(Trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 2-(Trifluoromethyl)phenylacetic acid
• CAS No.: 3038-48-0
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.149
• Hs Code.: 29163990
• European Community (EC) Number: 221-240-4
• UNII: 26224FDZ8F
• DSSTox Substance ID: DTXSID90871882
• Nikkaji Number: J205.347K
• Wikidata: Q63399772
• Mol file: 3038-48-0.mol

Synonyms:2-(Trifluoromethyl)phenylacetic acid;3038-48-0;2-[2-(trifluoromethyl)phenyl]acetic acid;Benzeneacetic acid, 2-(trifluoromethyl)-;2-(2-(Trifluoromethyl)phenyl)acetic acid;2-Trifluoromethylphenylacetic acid;[2-(trifluoromethyl)phenyl]acetic acid;(alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid;(a,a,a-trifluoro-o-tolyl)acetic acid;2-(Trifluoromethyl)benzeneacetic acid;MFCD00004327;O-(TRIFLUOROMETHYL)PHENYLACETIC ACID;SCHEMBL187791;DTXSID90871882;o-Trifluoromethylphenylacetic acid;26224FDZ8F;(2-trifluoromethylphenyl)acetic acid;2-trifluoromethyl phenyl acetic acid;o-(Trifluoromethyl)benzeneacetic acid;2,4-trifluoromethyl-phenylacetic acid;AKOS005218002;CS-W004851;PS-8153;AC-25732;2-(Trifluoromethyl)phenylacetic acid, 98%;AM20060021;FT-0608972;FT-0650772;T1661;EN300-70094;A21848;Acetic acid, (alpha,alpha,alpha-trifluoro-o-tolyl)-;W-106947;Q63399772;Z362118782;(ALPHA,ALPHA,ALPHA-TRIFLUORO-ORTHO-TOLYL)ACETIC ACID

Chemical Property of 2-(Trifluoromethyl)phenylacetic acid

Chemical Property:

• Appearance/Colour: white crystals or crystalline powder
• Vapor Pressure: 0.0117mmHg at 25°C
• Melting Point: 107-110 °C(lit.)
• Boiling Point: 249.9 °C at 760 mmHg
• PKA: 4.08±0.10(Predicted)
• Flash Point: 105 °C
• Density: 1.357 g/cm³
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• 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:

98% ^*data from raw suppliers

2-(Trifluoromethyl)phenylacetic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)C(F)(F)F
• Uses: 2-(Trifluoromethyl)phenylacetic acid has been used in the synthesis of potential antithrombotics and lipoxygenase inhibitors.

Technology Process of 2-(Trifluoromethyl)phenylacetic acid

There total 13 articles about 2-(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: 95.0%

1-pyrrolidin-1-yl-2-(2-trifluoromethyl-phenyl)-ethanone (512787-35-8) → 2-(trifluoromethyl)phenylacetic acid (3038-48-0)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 36h; Heating;

DOI:10.1016/S0040-4020(02)01324-8

Reference yield: 89.0%

carbon dioxide (124-38-9,18923-20-1) + N,N,N-trimethyl-1-(2-(trifluoromethyl)phenyl)methanaminium trifluoromethanesulfonate → 2-(trifluoromethyl)phenylacetic acid (3038-48-0)

Guidance literature:

With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; sodium carbonate; caesium carbonate; In N,N-dimethyl-formamide; at 25 - 30 ℃; for 26h; Schlenk technique; Glovebox; Sealed tube; Irradiation;

DOI:10.1021/jacs.8b08792

Reference yield: 82.0%

carbon dioxide (124-38-9,18923-20-1) + {[2-(trifluoromethyl)phenyl]methylidene}hydrazine → 2-(trifluoromethyl)phenylacetic acid (3038-48-0)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂; caesium carbonate; cesium fluoride; In N,N-dimethyl-formamide; at 80 ℃; for 24h; under 760.051 Torr; chemoselective reaction;

DOI:10.1039/c8sc01299g

upstream raw materials:

2-(trifluoromethyl)phenylacetonitrile

1-pyrrolidin-1-yl-2-(2-trifluoromethyl-phenyl)-ethanone

2-Trifluoromethylbenzaldehyde

1-(2,2-dibromovinyl)-2-(trifluoromethyl)benzene

Downstream raw materials:

2,6-Dimethyl-4-[(E)-2-(2-trifluoromethyl-phenyl)-vinyl]-phenol

1,2;5,6-di-O-isopropylidene-3-deoxy-3-{[(2-trifluoromethylphenyl)-methyl]carbonyl}-amino-α-D-allofuranoside

{1-phenylcarbamoyl-5-[2-(2-trifluoromethylphenyl)acetylamino]pentyl}carbamic acid benzyl ester

(S)-2-{(E)-2-[6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl]vinyl}-7-(2-trifluoromethylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole