2,3,6-Trifluorophenylacetic acid

Base Information

• Chemical Name: 2,3,6-Trifluorophenylacetic acid
• CAS No.: 114152-23-7
• Molecular Formula: C8H5 F3 O2
• Molecular Weight: 190.122
• Hs Code.: 29163900
• European Community (EC) Number: 626-127-7
• DSSTox Substance ID: DTXSID90380722
• Nikkaji Number: J2.254.895F
• Wikidata: Q72513200
• Mol file: 114152-23-7.mol

Synonyms:2,3,6-Trifluorophenylacetic acid;114152-23-7;2-(2,3,6-trifluorophenyl)acetic Acid;Benzeneacetic acid, 2,3,6-trifluoro-;2,3,6-Trifluorophenylaceitc acid;MFCD00061217;(2,3,6-trifluorophenyl)acetic acid;SCHEMBL909585;2,3,6-Trifluorophenylaceticacid;DTXSID90380722;QRAZASHLGLHKEB-UHFFFAOYSA-N;2,3,6-Trifluorobenzeneacetic acid;2-(2,3,6-trifluorophenyl)aceticAcid;AKOS005762860;AM62554;CS-W015908;2,3,6-Trifluorophenylacetic acid, 98%;AC-26158;DS-14292;SY011805;FT-0601641;EN300-88528;A1-02190;J-506897

Chemical Property of 2,3,6-Trifluorophenylacetic acid

Chemical Property:

• Vapor Pressure: 0.012mmHg at 25°C
• Melting Point: 111-114 °C(lit.)
• Boiling Point: 249.5°Cat760mmHg
• PKA: 3.53±0.10(Predicted)
• Flash Point: 104.7°C
• PSA: 37.30000
• Density: 1.468g/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: 198

Purity/Quality:

99.0%Min ^*data from raw suppliers

2,3,6-Trifluorophenylacetic acid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1F)CC(=O)O)F)F

Technology Process of 2,3,6-Trifluorophenylacetic acid

There total 5 articles about 2,3,6-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:

ethyl 2-(2,3,6-trifluorophenyl)acetate → 2-(2,3,6-trifluorophenyl)acetic acid (114152-23-7)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In ethanol;

Reference yield:

2,3,6-trifluorobenzyl chloride (114152-20-4) → 2-(2,3,6-trifluorophenyl)acetic acid (114152-23-7)

Guidance literature:

Multi-step reaction with 3 steps

1: water

2: sulfuric acid / ethanol

3: hydrogenchloride; sodium hydroxide / ethanol

With hydrogenchloride; sodium hydroxide; sulfuric acid; In ethanol; water;

Reference yield:

2,3,6-trifluorobenzyl alcohol (114152-19-1) → 2-(2,3,6-trifluorophenyl)acetic acid (114152-23-7)

Guidance literature:

Multi-step reaction with 4 steps

1: thionyl chloride; triethylamine / dichloromethane

2: water

3: sulfuric acid / ethanol

4: hydrogenchloride; sodium hydroxide / ethanol

With hydrogenchloride; sodium hydroxide; thionyl chloride; sulfuric acid; triethylamine; In ethanol; dichloromethane; water;

upstream raw materials:

2,3,6-trifluorobenzyl chloride

2,3,6-trifluorobenzyl alcohol

2-(2,3,6-trifluorophenyl)acetonitrile

2,3,6-trifluorobenzoic acid

Downstream raw materials:

2-(2,3,6-trifluorophenyl)ethyl alcohol

4-amino-2-[5-chloro-3-(2,3,6-trifluorobenzyl)-1H-indazol-1-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one

Refernces

• 1、 -. "Benzoheterocyclic compounds". . . Retrieved 2008/06/13.