Methyl-d3 triflate

Base Information

• Chemical Name: Methyl-d3 triflate
• CAS No.: 73900-07-9
• Molecular Formula: C2D3 F3 O3 S
• Molecular Weight: 167.12
• European Community (EC) Number: 693-089-6
• DSSTox Substance ID: DTXSID90583675
• Nikkaji Number: J732.506A
• Wikidata: Q82475277
• Mol file: 73900-07-9.mol

Synonyms:Methyl-d3 triflate;73900-07-9;trideuteriomethyl trifluoromethanesulfonate;Methyl-d3 trifluoromethane sulfonate;(~2~H_3_)Methyl trifluoromethanesulfonate;SCHEMBL2217600;DTXSID90583675;OIRDBPQYVWXNSJ-FIBGUPNXSA-N;Methyl-d3 trifluoromethane sulfonate, 99 atom % D

Chemical Property of Methyl-d3 triflate

Chemical Property:

• Refractive Index: n20/D 1.325(lit.)
• Boiling Point: 94-99 °C(lit.)
• Flash Point: 101 °F
• PSA: 51.75000
• Density: 1.477 g/mL at 25 °C(lit.)
• LogP: 1.56320
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 166.99432985
• Heavy Atom Count: 9
• Complexity: 172

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl-d3 Triflate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 10-23/24/25-34-40
• Safety Statements: 16-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COS(=O)(=O)C(F)(F)F
• Isomeric SMILES: [2H]C([2H])([2H])OS(=O)(=O)C(F)(F)F
• Uses: Methyl-d3 Triflate is a commonly used methylating reagent used in synthetic preparations of organic compounds. Deuterated analog of the powerful methylating agent, methyl triflate.

Technology Process of Methyl-d3 triflate

There total 2 articles about Methyl-d3 triflate 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:

d(4)-methanol (811-98-3) + trifluoromethylsulfonic anhydride (358-23-6) → trifluoromethanesulfonic acid [D3]methyl ester (73900-07-9)

Guidance literature:

With 2,6-dimethylpyridine; In N,N-dimethyl-formamide; at 0 ℃; for 1.5h; Reagent/catalyst; Solvent; Schlenk technique; Inert atmosphere;

DOI:10.1039/d1cc07184j

Reference yield:

iodomethane-d3 (865-50-9) + silver trifluoromethanesulfonate (2923-28-6) → trifluoromethanesulfonic acid [D3]methyl ester (73900-07-9)

Guidance literature:

DOI:10.1021/ja00525a026

Reference yield: 88.0%

S29 (53621-45-7) + trifluoromethanesulfonic acid [D3]methyl ester (73900-07-9) → C11H11(2)H3O

Guidance literature:

S₂₉; With sodium hydride; In tetrahydrofuran; at -78 - 0 ℃; for 0.5h; Inert atmosphere;

trifluoromethanesulfonic acid [D₃]methyl ester; In tetrahydrofuran; at -78 - 20 ℃; for 1h; Inert atmosphere;

DOI:10.1002/adsc.201900749

upstream raw materials:

iodomethane-d3

silver trifluoromethanesulfonate

d⁽⁴⁾-methanol

trifluoromethylsulfonic anhydride

Downstream raw materials:

Fe(OSO₂CF₃)(C₅H₃N(CCH₃NC₆H₃(CH(CH₃)2)2)2)

α,α,α-trideutero-ortho-xylene

<α,α,α-2H3>p-xylene

[Ru(OTf)(tris(pyrazolyl)methanesulfonate)(PPh₃)₂]