Iodomethane-13C,d3

Base Information

• Chemical Name: Iodomethane-13C,d3
• CAS No.: 20710-47-8
• Molecular Formula: CD3 I
• Molecular Weight: 145.904
• European Community (EC) Number: 686-089-2
• DSSTox Substance ID: DTXSID00464643
• Nikkaji Number: J840.827K
• Wikidata: Q82290050
• Mol file: 20710-47-8.mol

Synonyms:20710-47-8;Iodomethane-13C,d3;Trideuterio(iodo)(113C)methane;Iodomethane-13C,d3 (Copper Wire Stabilized);IODOMETHANE-13C-D3;Methyl iodide, 13C;DTXSID00464643;MFCD00001076;AKOS015916508;AT31528;13C AND D LABELED IODOMETHANE (COPPER AS STABILIZER);Iodomethane-13C,d3, 99.5 atom % D, 99 atom % 13C, 99% (CP), contains copper as stabilizer

Chemical Property of Iodomethane-13C,d3

Chemical Property:

• Vapor Pressure: 332 mm Hg ( 20 °C)
• Melting Point: -66.5oC(lit.)
• Boiling Point: 42 °C(lit.)
• PSA: 0.00000
• Density: 2.340 g/mL at 25 °C
• LogP: 1.05120
• Storage Temp.: Refrigerator
• Solubility.: Chloroform, Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 145.95013
• Heavy Atom Count: 2
• Complexity: 2

Purity/Quality:

99%, ^*data from raw suppliers

Iodomethane-13C,d3(CopperWireStabilized) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 21-23/25-34-40-42/43-53-37/38
• Safety Statements: 26-36/37/39-38-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CI
• Isomeric SMILES: [2H][13C]([2H])([2H])I
• Uses: Iodomethane-13C,d3 (Copper Wire Stabilized) (cas# 20710-47-8) is a useful reactant in the preparation of a stable isotope-labeled Firocoxib (F356000(M)), which is a selective cyclooxygenase-2-(COX-2) inhibitor.

Technology Process of Iodomethane-13C,d3

There total 2 articles about Iodomethane-13C,d3 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: 85.0%

[13C,2H4]methyl alcohol (32479-98-4) → [13C2H3] methyl iodide (20710-47-8,207507-22-0)

Guidance literature:

With hydrogen iodide; In water; at 40 - 50 ℃; for 4h;

Reference yield: 85.0%

[13C, D3]-methanol → [13C2H3] methyl iodide (20710-47-8,207507-22-0)

Guidance literature:

With hydrogen iodide; In water; at 20 - 55 ℃;

DOI:10.1002/jlcr.3311

Reference yield: 99.0%

[13C2H3] methyl iodide (20710-47-8,207507-22-0) + triphenylphosphine (603-35-0) → (methyl-13C-d3)triphenylphosphonium iodide

Guidance literature:

With iodomethane-d3; In tetrahydrofuran; at 60 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c01403

upstream raw materials:

[¹³C,²H₄]methyl alcohol

Downstream raw materials:

(methyl-¹³C,D₃)-L-methionine

<(R,S)-2-<13CD3>>-2,2,6-trimethylcyclohexanone

4-[(2,2-dideuterio-2-[13C]-1-methyl)ethenyl]-1-cyclohexene-1-carboxaldehyde ethylene ketal

2-(13CD₃)-1-(3,5-di-tert-butylphenyl)ethanone

Refernces

• 1、 Coumbarides, Gregory S.,Eames, Jason,Weerasooriya, Neluka. "A practical laboratory route to the synthesis of trideuteriomethyl-[13C] iodide". . p. 291 - 296. Retrieved 2003.
• 2、 -. "C13 deuterated methyl telmisartan and preparation method and application thereof". Paragraph 0053; 0054; 0055; 0056. . Retrieved 2018/07/30.