Dimethyl 4-(trifluoromethyl)phthalate

Base Information

• Chemical Name: Dimethyl 4-(trifluoromethyl)phthalate
• CAS No.: 728-47-2
• Molecular Formula: C11H9F3O4
• Molecular Weight: 262.1819696
• Hs Code.: 2917399090
• DSSTox Substance ID: DTXSID20471819
• Nikkaji Number: J1.724.845F
• Wikidata: Q72472285
• Mol file: 728-47-2.mol

Synonyms:Dimethyl 4-(trifluoromethyl)phthalate;728-47-2;Dimethyl 4-(trifluoromethyl)benzene-1,2-dicarboxylate;SCHEMBL22263091;DTXSID20471819;GWLSBQYCLOXJTQ-UHFFFAOYSA-N;Dimethyl4-(trifluoromethyl)phthalate;AKOS015999870;S10453;A866194

Chemical Property of Dimethyl 4-(trifluoromethyl)phthalate

Chemical Property:

• Boiling Point: 270℃
• Flash Point: 114℃
• PSA: 52.60000
• Density: 1.319
• LogP: 2.27860
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 262.04529325
• Heavy Atom Count: 18
• Complexity: 327

Purity/Quality:

98% purity ^*data from raw suppliers

Dimethyl 4-(trifluoromethyl)phthalate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)C(F)(F)F)C(=O)OC

Technology Process of Dimethyl 4-(trifluoromethyl)phthalate

There total 6 articles about Dimethyl 4-(trifluoromethyl)phthalate 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: 78.0%

dimethyl endo-5-iodo-exo-6-(trifluoromethyl)-7-oxabicyclo-[2.2.1]heptane-exo,exo-2,3-dicarboxylate → Dimethyl 4-(trifluoromethyl)phthalate (728-47-2)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 60 ℃; for 12h;

DOI:10.1039/c3ob41560k

Reference yield: 78.0%

dimethyl acetylenedicarboxylate (762-42-5) + (E)-1-ethoxy-3-trifluoromethyl-1,3-butadiene (455941-77-2) → Dimethyl 4-(trifluoromethyl)phthalate (728-47-2)

Guidance literature:

dimethyl acetylenedicarboxylate; (E)-1-ethoxy-3-trifluoromethyl-1,3-butadiene; at 100 ℃; for 16h;

With potassium carbonate; In acetone; for 1h; Further stages.; Heating;

DOI:10.1002/1099-0690(200205)2002:9<1490::AID-EJOC1490>3.0.CO;2-1

Reference yield: 63.0%

dimethyl acetylenedicarboxylate (762-42-5) + 3-(Trifluoromethyl)-1-(trimethylsilyloxy)-1,3-butadiene → Dimethyl 4-(trifluoromethyl)phthalate (728-47-2)

Guidance literature:

With iodine; at 100 ℃; for 18h;

upstream raw materials:

dimethyl acetylenedicarboxylate

(E)-1-ethoxy-3-trifluoromethyl-1,3-butadiene

dimethyl 7-oxabicyclo[2.2.1]hept-5-ene exo,exo-2,3-dicarboxylate

Refernces

• 1、 Volle, Jean-Noel,Schlosser, Manfred. "1-Ethoxy-3-trifluoromethyl-1,3-butadiene and congeners as Diels-Alder components opening an entry to functionalized (trifluoromethyl)benzenes and -pyridines". . p. 1490 - 1492. Retrieved 2007/10/03.