Methyl 3,5-bis(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 3,5-bis(trifluoromethyl)benzoate
• CAS No.: 26107-80-2
• Molecular Formula: C10H6F6O2
• Molecular Weight: 272.147
• Hs Code.: 2916310090
• European Community (EC) Number: 671-287-3
• DSSTox Substance ID: DTXSID20180737
• Nikkaji Number: J1.102.020H
• Wikidata: Q72447197
• Mol file: 26107-80-2.mol

Synonyms:Methyl 3,5-bis(trifluoromethyl)benzoate;26107-80-2;Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester;Methyl 3,5-di(trifluoromethyl)benzoate radical;METHYL 3,5-DI(TRIFLUOROMETHYL)BENZOATE;SCHEMBL1999038;DTXSID20180737;methyl 3,5-diCF3-benzoate radical;MFCD00052317;AKOS015852711;methyl3,5-bis(trifluoromethyl)benzoate;AC-3900;CS-W022815;PS-7273;FT-0628504;A19960;O11896;3,5-Di(trifluoromethyl)benzoic acid methyl ester;3,5-Bis-trifluoromethyl-benzoic acid methyl ester;3,5-bis-(trifluoromethyl)-benzoic acid methyl ester;3,5-bis-(trifluoromethyl)benzoic acid methyl ester;2-(HYDROXY-P-TOLYL-METHYL)-ACRYLICACIDMETHYLESTER

Chemical Property of Methyl 3,5-bis(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.217mmHg at 25°C
• Refractive Index: 1.408
• Boiling Point: 208.133 °C at 760 mmHg
• Flash Point: 56.776 °C
• PSA: 26.30000
• Density: 1.4 g/cm³
• LogP: 3.51080
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 272.02719840
• Heavy Atom Count: 18
• Complexity: 287

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl3,5-bis(Trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3,5-bis(trifluoromethyl)benzoate

There total 4 articles about Methyl 3,5-bis(trifluoromethyl)benzoate 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: 96.0%

methanol (67-56-1) + 3,5-bis(trifluoromethyl)benzoyl fluoride (401-96-7) → 3’,5’-bis(trifluoromethyl)acetophenone (26107-80-2)

Guidance literature:

at 40 ℃; for 5h;

Reference yield:

methanol (67-56-1) + carbon monoxide (201230-82-2) + 3,6-bis(trifluoromethyl)bromobenzene (328-70-1) → 3’,5’-bis(trifluoromethyl)acetophenone (26107-80-2)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; triethylamine; 1,4-di(diphenylphosphino)-butane; In toluene; at 120 ℃; under 7500.75 Torr; Temperature; Pressure;

Reference yield:

methanol (67-56-1) + 3,5-bistrifluoromethylbenzoic acid (725-89-3) → 3’,5’-bis(trifluoromethyl)acetophenone (26107-80-2)

Guidance literature:

methanol; With thionyl chloride; for 1h; Cooling with ice;

3,5-bistrifluoromethylbenzoic acid; at 80 ℃; for 1h;

upstream raw materials:

methanol

3,5-bis(trifluoromethyl)benzoyl fluoride

carbon monoxide

3,6-bis(trifluoromethyl)bromobenzene

Downstream raw materials:

3,5-bis-(trifluoromethyl)benzoic acid hydrazide

3,5-bis(trifluoromethyl)benzenemethanol

C₁₅H₁₁F₆NO₂

4-[3-(3,5-Bis-trifluoromethyl-phenyl)-3-hydroxy-propyl]-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester

Refernces

• 1、 -. "Method for producing carboxylic acids (by machine translation)". Paragraph 0034. . Retrieved 2017/06/09.
• 2、 -. "HIGH-PURITY (FLUOROALKYL)BENZENE DERIVATIVE AND PROCESS FOR PRODUCING THE SAME". Page 15. . Retrieved 2010/02/10.