2,2-Dimethylpropyl trifluoromethanesulfonate

Base Information

• Chemical Name: 2,2-Dimethylpropyl trifluoromethanesulfonate
• CAS No.: 66687-89-6
• Molecular Formula: C6H11F3O3S
• Molecular Weight: 220.213
• DSSTox Substance ID: DTXSID30576985
• Nikkaji Number: J2.020.782E
• Wikidata: Q82466884
• Mol file: 66687-89-6.mol

Synonyms:2,2-Dimethylpropyl trifluoromethanesulfonate;66687-89-6;Methanesulfonic acid, trifluoro-, 2,2-dimethylpropyl ester;Neopentyl triflate;Neopentyl trifluoromethanesulfonate;Trifluoromethanesulfonic acid 2,2-dimethylpropyl ester;SCHEMBL3242894;DTXSID30576985;CS-0017984;G47243;EN300-7103269

Chemical Property of 2,2-Dimethylpropyl trifluoromethanesulfonate

Chemical Property:

• Boiling Point: 174.7±35.0 °C(Predicted)
• PSA: 51.75000
• Density: 1.284±0.06 g/cm3(Predicted)
• LogP: 2.97950
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 220.03809987
• Heavy Atom Count: 13
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)COS(=O)(=O)C(F)(F)F

Technology Process of 2,2-Dimethylpropyl trifluoromethanesulfonate

There total 1 articles about 2,2-Dimethylpropyl trifluoromethanesulfonate 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: 72.0%

2,2-dimethyl-propanol-1 (75-84-3) + trifluoromethylsulfonic anhydride (358-23-6) → Neopentyl trifluoromethanesulfonate (66687-89-6)

Guidance literature:

2,2-dimethyl-propanol-1; trifluoromethylsulfonic anhydride; With 2,6-dimethylpyridine; In dichloromethane; at -78 ℃; for 1h;

With water; In dichloromethane;

Reference yield: 52.0%

Neopentyl trifluoromethanesulfonate (66687-89-6) → (2R,5R)-5-[(1S,2S)-1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(2,2-dimethylpropoxy)-morpholine-4-carboxylic acid tert-butyl ester (883442-73-7)

Guidance literature:

(3S,5R)-5-{(1S,2S)-2-Dibenzylamino-3-[3,5-difluorophenyl]-1-benzyloxy-propyl}-2-hydroxymorpholine-4-carboxylic acid tert-butyl ester; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.166667h;

Neopentyl trifluoromethanesulfonate; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

With water; In N,N-dimethyl-formamide;

Reference yield:

dimethylsulfoxide-d6 (2206-27-1) + Neopentyl trifluoromethanesulfonate (66687-89-6) → 2-methyl-but-2-ene (513-35-9) + 2-Methyl-1-butene (563-46-2) + C7H11(2)H6OS(1+)*CF3O3S(1-)

Guidance literature:

at 25 ℃; Further Variations:; Temperatures; Kinetics; Product distribution;

DOI:10.1021/jo0356558

upstream raw materials:

2,2-dimethyl-propanol-1

trifluoromethylsulfonic anhydride

Downstream raw materials:

2-methyl-but-2-ene

2-Methyl-1-butene

(2R,5R)-5-[(1S,2S)-1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(2,2-dimethylpropoxy)-morpholine-4-carboxylic acid tert-butyl ester

Refernces

• 1、 -. "Novel Insect-Repellent Coumarin Derivatives, Syntheses, and Methods of Use". Page/Page column 24. . Retrieved 2013/02/28.