2-(chloromethyl)-5,6-difluoro-1H-benzimidazole

Base Information

• Chemical Name: 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole
• CAS No.: 847615-28-5
• Molecular Formula: C8H5ClF2N2
• Molecular Weight: 202.591
• Hs Code.: 2933990090
• European Community (EC) Number: 852-139-9
• DSSTox Substance ID: DTXSID90592505
• Wikidata: Q82486660
• Mol file: 847615-28-5.mol

Synonyms:847615-28-5;2-Chloromethyl-5,6-difluoro-1H-benzoimidazole;2-(chloromethyl)-5,6-difluoro-1H-benzimidazole;2-(Chloromethyl)-5,6-difluoro-1H-benzo[d]imidazole;2-(chloromethyl)-5,6-difluoro-1H-1,3-benzodiazole;2-chloromethyl-5,6-difluoro-1H-benzimidazole;SCHEMBL1941487;DTXSID90592505;XKSUDTNRLIXEFE-UHFFFAOYSA-N;XIB61528;MFCD09802112;AKOS000160949;CS-10349;DB-227749;EN300-28961;D95051;Z235363077

Chemical Property of 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole

Chemical Property:

• PSA: 28.68000
• LogP: 2.57990
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 202.0109322
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

2-(Chloromethyl)-5,6-difluoro-1H-benzimidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C(=CC(=C1F)F)N=C(N2)CCl

Technology Process of 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole

There total 1 articles about 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole 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: 60.0%

2-amino-4,5-difluoroaniline (76179-40-3) + chloroacetic acid (79-11-8) → 2-chloromethyl-5,6-difluoro-1H-benzimidazole (847615-28-5)

Guidance literature:

With hydrogenchloride; for 5h; Heating;

DOI:10.1134/S1070428007090217

Reference yield: 90.0%

2-chloromethyl-5,6-difluoro-1H-benzimidazole (847615-28-5) + 4-benzylamino-2-butene methyl carbonate → (E)-4-(benzyl((5,6-difluoro-1H-benzo[d]imidazol-2-yl)methyl)amino)but-2-en-1-y l methyl carbonate

Guidance literature:

2-chloromethyl-5,6-difluoro-1H-benzimidazole; With potassium iodide; In tetrahydrofuran; at 20 ℃; for 0.5h; Inert atmosphere;

4-benzylamino-2-butene methyl carbonate; With potassium carbonate; In tetrahydrofuran; Inert atmosphere;

DOI:10.1021/acs.orglett.8b03640

Reference yield:

2-chloromethyl-5,6-difluoro-1H-benzimidazole (847615-28-5) + 4-benzylamino-2-butene methyl carbonate → (S)-2-benzyl-7,8-difluoro-4-vinyl-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium iodide / tetrahydrofuran / 0.5 h / 20 °C / Inert atmosphere

1.2: Inert atmosphere

2.1: (R)-[6,6'-(2S,3S-butadioxy)]-(1,1')-biphenyl-(3,5-dioxa-4-phosphacyclohepta[e,g][1,4])-(R)-2-methyl-1,2,3,4-tetrahydroquinoline; bis(1,5-cyclooctadiene)diiridium(I) dichloride; propylamine; 1,8-diazabicyclo[5.4.0]undec-7-ene / tert-butyl methyl ether / 4 h / 50 °C / Inert atmosphere; Schlenk technique

With propylamine; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R)-[6,6'-(2S,3S-butadioxy)]-(1,1')-biphenyl-(3,5-dioxa-4-phosphacyclohepta[e,g][1,4])-(R)-2-methyl-1,2,3,4-tetrahydroquinoline; 1,8-diazabicyclo[5.4.0]undec-7-ene; potassium iodide; In tetrahydrofuran; tert-butyl methyl ether;

DOI:10.1021/acs.orglett.8b03640

upstream raw materials:

2-amino-4,5-difluoroaniline

chloroacetic acid

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