methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate

Base Information

• Chemical Name: methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate
• CAS No.: 864076-05-1
• Molecular Formula: C6H7BrN2O2
• Molecular Weight: 219.038
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID50693360
• Wikidata: Q82622412
• Mol file: 864076-05-1.mol

Synonyms:methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate;864076-05-1;Methyl 4-bromo-1-methylimidazole-2-carboxylate;4-BROMO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER;SCHEMBL2027226;DTXSID50693360;ROEZBNMDDJUDSC-UHFFFAOYSA-N;AMY19340;MFCD13189816;AKOS015900674;AB69178;CS-W006489;DS-6401;AC-28881;FT-0713704;I10620;EN300-2235312;A863205;methyl4-bromo-1-methyl-1H-imidazole-2-carboxylate;J-522316

Chemical Property of methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate

Chemical Property:

• Boiling Point: 304.3±34.0 °C(Predicted)
• PKA: 1.20±0.60(Predicted)
• PSA: 44.12000
• Density: 1.67±0.1 g/cm3(Predicted)
• LogP: 0.96920
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.96909
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

99%, ^*data from raw suppliers

Methyl4-bromo-1-methyl-1H-imidazole-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(N=C1C(=O)OC)Br

Technology Process of methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate

There total 4 articles about methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate 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: 96.0%

methanol (67-56-1) + 1-(4-bromo-1-methyl-1H-imidazol-2-yl)-2,2,2-trichloroethanone (1313196-09-6) → methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate (864076-05-1)

Guidance literature:

With dmap; at 20 ℃; for 0.5h;

DOI:10.1016/j.bmcl.2017.03.052

Reference yield: 81.0%

1-(4-bromo-1-methyl-1H-imidazol-2-yl)-2,2,2-trichloroethanone (1313196-09-6) + sodium methylate (124-41-4) → methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate (864076-05-1)

Guidance literature:

1-(4-bromo-1-methyl-1H-imidazol-2-yl)-2,2,2-trichloroethanone; In methanol; at 20 ℃; Reflux;

sodium methylate; In methanol; at 20 ℃; for 3h;

Reference yield: 15.6%

methanol (67-56-1) + 2-trichloroacetyl-1-methylimidazole (30148-23-3) → methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate (864076-05-1)

Guidance literature:

2-trichloroacetyl-1-methylimidazole; With N-Bromosuccinimide; In tetrahydrofuran; at -10 - 20 ℃; for 14h;

methanol; With sodium hydride; at 75 ℃; for 1h;

upstream raw materials:

methanol

2-trichloroacetyl-1-methylimidazole

1-(4-bromo-1-methyl-1H-imidazol-2-yl)-2,2,2-trichloroethanone

sodium methylate

Downstream raw materials:

4-bromo-1-methyl-1H-imidazole-2-carbaldehyde

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