3,3,3-Trifluoropropyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: 3,3,3-Trifluoropropyl 4-methylbenzenesulfonate
• CAS No.: 2342-67-8
• Molecular Formula: C10H11F3O3S
• Molecular Weight: 268.257
• Hs Code.: 2933399990
• European Community (EC) Number: 828-824-3
• Mol file: 2342-67-8.mol

Synonyms:2342-67-8;3,3,3-Trifluoropropyl 4-methylbenzenesulfonate;3,3,3-Trifluoropropyl p-toluenesulfonate;3,3,3-trifluoropropyl 4-methylbenzene-1-sulfonate;1-Propanol, 3,3,3-trifluoro-, 1-(4-methylbenzenesulfonate);3,3,3-Trifluoropropyl-4-methylbenzenesulfonate;SCHEMBL283201;3,3,3-trifluoropropyl tosylate;C10H11F3O3S;3,3,3-Trifluoro-propyl tosylate;CAA34267;MFCD16620595;AKOS017343874;CS-0449990;3,3,3-Trifluoropropyl4-methylbenzenesulfonate;D87888;3,3,3-Trifluoropropyl 4-methylbenzenesulphonate;EN300-6966867;3,3,3-Trifluoropropyl p-toluenesulfon/ate,95 %;toluene-4-sulfonic acid 3,3,3-trifluoro-propyl ester

Chemical Property of 3,3,3-Trifluoropropyl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 0.00113mmHg at 25°C
• Boiling Point: 310°C at 760 mmHg
• Flash Point: 141.3°C
• PSA: 51.75000
• Density: 1.319g/cm³
• LogP: 3.73350
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 268.03809987
• Heavy Atom Count: 17
• Complexity: 324

Purity/Quality:

98.5% ^*data from raw suppliers

3,3,3-Trifluoropropyl p-toluenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCC(F)(F)F
• Uses: 3,3,3-Trifluoropropyl 4-Methylbenzenesulfonate is used as a reactant in the preparation of amino-substituted isoxazoles as antitumor agents.

Technology Process of 3,3,3-Trifluoropropyl 4-methylbenzenesulfonate

There total 5 articles about 3,3,3-Trifluoropropyl 4-methylbenzenesulfonate 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: 80.0%

→ 3,3,3-trifluoropropyl-4-methylbenzene sulphonate (2342-67-8)

Guidance literature:

With pyridine; at 0 - 20 ℃;

Reference yield: 68.0%

3,3,3-Trifluoropropanol (2240-88-2) + toluene-4-sulfonic acid (104-15-4) → 3,3,3-trifluoropropyl-4-methylbenzene sulphonate (2342-67-8)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 20 ℃; for 72h;

Reference yield:

3,3,3-Trifluoropropanol (2240-88-2) + p-toluenesulfonyl chloride (98-59-9) → 3,3,3-trifluoropropyl-4-methylbenzene sulphonate (2342-67-8)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 72h;

upstream raw materials:

1,1,1-trifluoro-3-iodopropane

silver(I) 4-methylbenzenesulfonate

3,3,3-trifluoropropyltrimethoxysilane

p-toluenesulfonyl chloride

Downstream raw materials:

1-ethyl-2-methyl-3,3,3-trifluoropropyl-4,5,6,7-tetrafluorobenzimidazolium p-toluenesulfonate

Refernces

• 1、 -. "6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, PHARMACEUTICAL PREPARATIONS COMPRISING THEM, AND THE USE THEREOF FOR PRODUCTION OF MEDICAMENTS". Paragraph 0393; 0394; 0395; 0396; 0403; 0404; 0405. . Retrieved 2013/10/07.
• 2、 -. "NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS". Page/Page column 52; 53. . Retrieved 2010/04/23.