1-Methylimidazole-d6

Base Information

• Chemical Name: 1-Methylimidazole-d6
• CAS No.: 285978-27-0
• Molecular Formula: C₄H₆N₂
• Molecular Weight: 88.0574
• European Community (EC) Number: 694-075-2
• DSSTox Substance ID: DTXSID80462884
• Nikkaji Number: J1.513.729K
• Wikidata: Q82287507
• Mol file: 285978-27-0.mol

Synonyms:1-Methylimidazole-d6;285978-27-0;2,4,5-trideuterio-1-(trideuteriomethyl)imidazole;DTXSID80462884;HY-59137S;1-Methylimidazole-d6, 98 atom % D;CS-0564122;D99404;2, 4, 5-trideuterio-1-(trideuteriomethyl)imidazole

Chemical Property of 1-Methylimidazole-d6

Chemical Property:

• PSA: 17.82000
• Density: 1.104 g/mL at 25 °C
• LogP: 0.42010
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 88.090758676
• Heavy Atom Count: 6
• Complexity: 44.8

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-Methylimidazole-d6 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 21/22-34
• Safety Statements: 26-36-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CN=C1
• Isomeric SMILES: [2H]C1=C(N(C(=N1)[2H])C([2H])([2H])[2H])[2H]
• Uses: 1-Methylimidazole-d6 can be used for the in operando monitoring of wood transformation during pretreatment with ionic liquids.

Technology Process of 1-Methylimidazole-d6

There total 3 articles about 1-Methylimidazole-d6 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: 91.0%

1-Methyl-d3-imidazole (16650-76-3) → 1-methylimidazole-d6 (285978-27-0)

Guidance literature:

With water-d2; 10percent Pd/C; at 100 ℃; for 1h;

DOI:10.1039/b009097m

Reference yield: 66.2%

1H-imidazole (288-32-4) + d(4)-methanol (811-98-3) → 1-Methyl-d3-imidazole (16650-76-3) + 1-methylimidazole-d6 (285978-27-0)

Guidance literature:

With tri-n-butyl phosphite; ruthenium trichloride; In 1,4-dioxane; at 200 ℃; for 19h; under 33003.3 Torr;

DOI:10.1002/mrc.2201

Reference yield:

1H-imidazole (288-32-4) + d(4)-methanol (811-98-3) → 1-methylimidazole-d6 (285978-27-0)

Guidance literature:

1H-imidazole; d⁽⁴⁾-methanol; With tri-n-butyl phosphite; ruthenium trichloride; In 1,4-dioxane; at 200 ℃; for 19h; under 33003.3 Torr;

With water; hydrogen; palladium on activated charcoal; at 100 ℃; for 2h;

With water; hydrogen; palladium on activated charcoal; at 160 ℃; for 24h; Further stages.;

DOI:10.1002/mrc.2201

upstream raw materials:

1-Methyl-d3-imidazole

1H-imidazole

d⁽⁴⁾-methanol