3-Fluoro-4-(trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 3-Fluoro-4-(trifluoromethyl)phenylacetic acid
• CAS No.: 238754-67-1
• Molecular Formula: C₉H₆F₄O₂
• Molecular Weight: 222.139
• Hs Code.: 2916399090
• European Community (EC) Number: 671-900-4
• DSSTox Substance ID: DTXSID50372163
• Wikidata: Q82159745
• Mol file: 238754-67-1.mol

Synonyms:3-Fluoro-4-(trifluoromethyl)phenylacetic acid;238754-67-1;2-[3-fluoro-4-(trifluoromethyl)phenyl]acetic Acid;MFCD00236303;Benzeneacetic acid, 3-fluoro-4-(trifluoromethyl)-;2-(3-fluoro-4-(trifluoromethyl)phenyl)acetic acid;3-Fluoro-4-(trifluoromethyl)phenylaceticacid;(3-Fluoro-4-trifluoromethyl-phenyl)-acetic acid;SCHEMBL287631;DTXSID50372163;AKOS005258571;AC-4195;CS-W013123;PS-7832;SY111031;FT-0644087;3-Fluoro-4-(Trifluoromethyl)phenyl acetic acid;A21818;EN300-1137736;J-512478;[3-Fluoro-4-(trifluoromethyl)phenyl]acetic acid, AldrichCPR

Chemical Property of 3-Fluoro-4-(trifluoromethyl)phenylacetic acid

Chemical Property:

• Vapor Pressure: 0.00426mmHg at 25°C
• Melting Point: 88-90 °C
• Refractive Index: 1.459
• Boiling Point: 266.6 °C at 760 mmHg
• PKA: 3.81±0.10(Predicted)
• Flash Point: 115.1 °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:

99% ^*data from raw suppliers

3-Fluoro-4-(trifluoromethyl)phenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)F)C(F)(F)F

Technology Process of 3-Fluoro-4-(trifluoromethyl)phenylacetic acid

There total 1 articles about 3-Fluoro-4-(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: 94.0%

C11H10F4O2 (1255041-77-0) → 2-(3-fluoro-4-(trifluoromethyl)phenyl)acetic acid (238754-67-1)

Guidance literature:

C₁₁H₁₀F₄O₂; With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 2h;

With hydrogenchloride; In water; pH=2;

Reference yield: 50.0%

2-(3-fluoro-4-(trifluoromethyl)phenyl)acetic acid (238754-67-1) → 3-Fluoro-4-(trifluoromethyl)benzylamine (235106-09-9)

Guidance literature:

With sodium azide; sulfuric acid; In chloroform; water; at 50 ℃; for 5h;

DOI:10.1002/cmdc.202000303

Reference yield:

2-(3-fluoro-4-(trifluoromethyl)phenyl)acetic acid (238754-67-1) + 3-(hydroxymethyl)-6-methylaniline (81863-45-8) → 2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(5-(hydroxymethyl)-2-methylphenyl)acetamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 70 ℃; for 15h; Inert atmosphere;

DOI:10.1002/cmdc.202000303

upstream raw materials:

C₁₁H₁₀F₄O₂

Downstream raw materials:

(R)-2-(N-1-(3-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4(3H)-one)-N-(1,1-dioxohexahydro-1λ6-thiopyran-4-yl)methyl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide

C₃₀H₂₇ClF₄N₄O₄S

3-Fluoro-4-(trifluoromethyl)benzylamine

Refernces