(2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic acid

Base Information

• Chemical Name: (2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic acid
• CAS No.: 773131-93-4
• Molecular Formula: C9H6 F3 N O2
• Molecular Weight: 217.14
• European Community (EC) Number: 813-947-7
• DSSTox Substance ID: DTXSID50420779
• Wikidata: Q72512801
• Mol file: 773131-93-4.mol

Synonyms:773131-93-4;944805-93-0;(2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic acid;(E)-3-(6-(Trifluoromethyl)pyridin-3-yl)acrylic acid;(E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic Acid;(2e)-3-[6-(trifluoromethyl)pyridin-3-yl]-propenoic acid;(2E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid;(E)-3-[6-(Trifluoromethyl)pyridin-3-yl]acrylic acid;3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid;(2E)-3-[2-(Trifluoromethyl)pyridin-5-yl]propenoic acid;(2E)-3-[6-(Trifluoromethyl)-3-pyridinyl]acrylic acid;(2e)-3-(6-(trifluoromethyl)pyridin-3-yl)propenoic acid;3-[6-(Trifluoromethyl)-3-pyridinyl]-2-propenoic acid;SCHEMBL454424;(E)-3-[6-(trifluoromethyl)-3-pyridyl]prop-2-enoic acid;DTXSID50420779;ATQAZNAOJJOPTL-DUXPYHPUSA-M;ATQAZNAOJJOPTL-DUXPYHPUSA-N;MFCD06205688;AKOS015853101;PS-6344;F79994;EN300-1457205;EN300-1929729;A839038;(E)-3-[6-(Trifluoromethyl)pyridin-3-yl]acrylicacid;3-(6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)ACRYLIC ACID;(2E)-3-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]PROPENOICACID

Chemical Property of (2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic acid

Chemical Property:

• Boiling Point: 284.7±35.0 °C(Predicted)
• PKA: 3.56±0.10(Predicted)
• PSA: 50.19000
• Density: 1.430
• LogP: 2.19820
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 217.03506292
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

99% ^*data from raw suppliers

(2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=NC=C1C=CC(=O)O)C(F)(F)F
• Isomeric SMILES: C1=CC(=NC=C1/C=C/C(=O)O)C(F)(F)F

Technology Process of (2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic acid

There total 3 articles about (2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]propenoic 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: 76.0%

3-(6-trifluoromethyl-pyridin-3-yl)-propionic acid (539855-70-4) → C9H6F3NO2 (773131-93-4,944805-93-0)

Guidance literature:

With 6-(quinolin-2-yl)pyridin-2(1H)-one; sodium acetate; palladium diacetate; lithium carbonate; silver carbonate; In 1,4-dioxane; tert-Amyl alcohol; at 110 ℃; for 16h; Inert atmosphere;

DOI:10.1126/science.abl3939

Reference yield: 75.0%

C11H10F3NO2 → C9H6F3NO2 (773131-93-4,944805-93-0)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; ethanol;

DOI:10.1016/j.bmcl.2010.07.057

Reference yield:

acrylic acid (79-10-7) → C9H6F3NO2 (773131-93-4,944805-93-0)

Guidance literature:

With tributyl-amine; palladium diacetate; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1016/j.bmcl.2010.04.014

upstream raw materials:

acrylic acid

3-(6-trifluoromethyl-pyridin-3-yl)-propionic acid

Refernces

• 1、 Grier, Mark C.,Garrity-Ryan, Lynne K.,Bartlett, Victoria J.,Klausner, Kevin A.,Donovan, Peter J.,Dudley, Caroline,Alekshun, Michael N.,Ken Tanaka,Draper, Michael P.,Levy, Stuart B.,Kim, Oak K.. "N-Hydroxybenzimidazole inhibitors of ExsA MAR transcription factor in Pseudomonas aeruginosa: In vitro anti-virulence activity and metabolic stability". scheme or table. p. 3380 - 3383. Retrieved 2010/08/06.