2,4-Bis(trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 2,4-Bis(trifluoromethyl)phenylacetic acid
• CAS No.: 177952-39-5
• Molecular Formula: C10H6F6O2
• Molecular Weight: 272.14
• Hs Code.: 2916399090
• European Community (EC) Number: 671-626-5
• DSSTox Substance ID: DTXSID40371180
• Nikkaji Number: J1.056.403D
• Wikidata: Q72447299
• Mol file: 177952-39-5.mol

Synonyms:2,4-Bis(trifluoromethyl)phenylacetic acid;177952-39-5;2-[2,4-bis(trifluoromethyl)phenyl]acetic Acid;2,4-ditrifluoromethylphenylacetic acid;Benzeneacetic acid, 2,4-bis(trifluoromethyl)-;[2,4-bis(trifluoromethyl)phenyl]acetic acid;MFCD00042492;(2,4-bis-trifluoromethyl-phenyl)-acetic acid;SCHEMBL3741058;DTXSID40371180;BBL100765;CK1031;STL554559;AKOS005255450;AC-4181;AM83024;CS-W012360;PS-7274;SY045448;2,4-bis-(trifluoromethyl)phenylacetic acid;2,4-bis(trifluoromethyl) phenyl acetic acid;B5337;FT-0643721;A21764;FC(F)(F)C1=C(CC(O)=O)C=CC(C(F)(F)F)=C1

Chemical Property of 2,4-Bis(trifluoromethyl)phenylacetic acid

Chemical Property:

• Vapor Pressure: 1.99E-16mmHg at 25°C
• Melting Point: 85-90℃
• Refractive Index: 1.622
• Boiling Point: 235.1 ºC at 760 mmHg
• PKA: 3.80±0.10(Predicted)
• Flash Point: 96 ºC
• PSA: 37.30000
• Density: 1.479 g/cm³
• LogP: 3.35130
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 272.02719840
• Heavy Atom Count: 18
• Complexity: 309

Purity/Quality:

97% ^*data from raw suppliers

2,4-Bis(trifluoromethyl)phenylacetic Acid ^*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(=C(C=C1C(F)(F)F)C(F)(F)F)CC(=O)O

Technology Process of 2,4-Bis(trifluoromethyl)phenylacetic acid

There total 2 articles about 2,4-Bis(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: 68.5%

→ 2,4-bis(trifluoromethyl)-phenyl acetic acid (177952-39-5)

Guidance literature:

Reference yield: 43.0%

1-allyl-2,4-bis-trifluoromethyl-benzene → 2,4-bis(trifluoromethyl)-phenyl acetic acid (177952-39-5)

Guidance literature:

With ruthenium trichloride; sodium periodate; In water; acetonitrile; for 1h;

DOI:10.1016/S0040-4020(98)01098-9

Reference yield: 78.0%

2,4-bis(trifluoromethyl)-phenyl acetic acid (177952-39-5) + 3R-3-Amino-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepine (177954-81-3) → (-)-2-[2,4-Bis(trifluoromethyl)phenyl]-N-[3R-2,3-dihydro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-3-yl]acetamide

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide;

DOI:10.1021/jm970517u

Downstream raw materials:

C₂₂H₁₉F₆N₃O₂S

2-(2,4-bis (trifluoromethyl)phenyl)ethanol

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