3,4,5-Trifluorophenylacetic acid

Base Information

• Chemical Name: 3,4,5-Trifluorophenylacetic acid
• CAS No.: 209991-62-8
• Molecular Formula: C8H5F3O2
• Molecular Weight: 190.122
• Hs Code.: 2916399090
• European Community (EC) Number: 671-568-0
• DSSTox Substance ID: DTXSID70380725
• Nikkaji Number: J2.254.896D
• Wikidata: Q72513206
• Mol file: 209991-62-8.mol

Synonyms:3,4,5-Trifluorophenylacetic acid;209991-62-8;2-(3,4,5-trifluorophenyl)acetic Acid;3,4,5-Trifluorophenylaceticacid;Benzeneacetic acid, 3,4,5-trifluoro-;(3,4,5-trifluorophenyl)acetic acid;MFCD00083532;3,4,5-(trifluorophenyl)acetic acid;SCHEMBL908287;DTXSID70380725;PQGPUBAARWWOOP-UHFFFAOYSA-N;3,4,5-Trifluorobenzeneacetic acid;3,4,5-trifluorobenzene acetic acid;AKOS005258487;AM62270;CS-W015910;AC-23891;PS-10101;3,4,5-TRIFLUOROBENZOIC ACETIC ACID;FT-0614149;A24090;(3,4,5-Trifluorophenyl)acetic acid, AldrichCPR;EN300-1138814

Chemical Property of 3,4,5-Trifluorophenylacetic acid

Chemical Property:

• Vapor Pressure: 0.00885mmHg at 25°C
• Melting Point: 98-101℃
• Refractive Index: 1.488
• Boiling Point: 254.6 °C at 760 mmHg
• PKA: 3.86±0.10(Predicted)
• Flash Point: 107.8 °C
• PSA: 37.30000
• Density: 1.468 g/cm³
• LogP: 1.73100
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.02416388
• Heavy Atom Count: 13
• Complexity: 186

Purity/Quality:

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

3,4,5-TrifluorophenylaceticAcid ^*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=C(C=C(C(=C1F)F)F)CC(=O)O
• Uses: 3,4,5-Trifluorophenylacetic Acid is used in preparation of Pteridinone compounds for the treatment of cellular proliferative disorders.

Technology Process of 3,4,5-Trifluorophenylacetic acid

There total 2 articles about 3,4,5-Trifluorophenylacetic 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:

1-(2,2,2-trichloroethyl)-3,4,5-trifluorobenzene → 2-(3,4,5-trifluorophenyl)acetic acid (209991-62-8)

Guidance literature:

With sulfuric acid; In water; toluene; at 90 - 100 ℃; for 8h; Inert atmosphere;

Reference yield:

ethyl 2-(3,4,5-trifluorophenyl)acetate (238743-47-0) → 2-(3,4,5-trifluorophenyl)acetic acid (209991-62-8)

Guidance literature:

ethyl 2-(3,4,5-trifluorophenyl)acetate; With sodium hydroxide; water; for 3h; Heating / reflux;

With hydrogenchloride; In water;

Reference yield: 68.0%

2-(3,4,5-trifluorophenyl)acetic acid (209991-62-8) + 1.3-chlorobromopropane (109-70-6) → 5-chloro-2-(3,4,5-trifluorophenyl)pentanoic acid (949166-97-6)

Guidance literature:

2-(3,4,5-trifluorophenyl)acetic acid; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Cooling with ice;

1.3-chlorobromopropane; In tetrahydrofuran; hexane; at 20 ℃; for 16h;

upstream raw materials:

ethyl 2-(3,4,5-trifluorophenyl)acetate

Downstream raw materials:

C₈H₄ClF₃O

2-(3,4,5-trifluorophenyl)-4-pentenoic acid

benzyl (3,4,5-trifluorophenyl)acetate

C₃₂H₂₇F₃N₄O₃

Refernces

• 1、 -. "Process for the preparation of fluorophenylalkylene acid derivatives". Page 9. . Retrieved 2010/02/09.