4-chloro-6-nitro-1H-benzimidazole

Base Information

• Chemical Name: 4-chloro-6-nitro-1H-benzimidazole
• CAS No.: 74209-22-6
• Molecular Formula: C₇H₄ClN₃O₂
• Molecular Weight: 197.581
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50693204
• Wikidata: Q82622229
• Mol file: 74209-22-6.mol

Synonyms:7-Chloro-5-nitro-1H-benzimidazole;4-chloro-6-nitro-1H-benzimidazole;15476-97-8;SCHEMBL1325050;DTXSID50693204;ZCA20922

Chemical Property of 4-chloro-6-nitro-1H-benzimidazole

Chemical Property:

• Vapor Pressure: 3.52E-06mmHg at 25°C
• Melting Point: 251-252 °C(Solv: ethanol (64-17-5))
• Boiling Point: 397.9oC at 760 mmHg
• PKA: 9?+-.0.40(Predicted)
• Flash Point: 194.4oC
• PSA: 74.50000
• Density: 1.661g/cm3
• LogP: 2.64770
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.9992041
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

7-Chloro-5-nitro-1H-indazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C2=C1NC=N2)Cl)[N+](=O)[O-]

Technology Process of 4-chloro-6-nitro-1H-benzimidazole

There total 4 articles about 4-chloro-6-nitro-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: 52.0%

2-chloro-6-methyl-4-nitro-phenylamine (69951-02-6) → 7-chloro-5-nitro-1H-indazole (74209-22-6)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 0 - 20 ℃; for 12.17h;

DOI:10.1016/j.ejmech.2017.02.063

Reference yield:

2-methyl-4-nitro-benzenamine (99-52-5) → 7-chloro-5-nitro-1H-indazole (74209-22-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N-chloro-succinimide / acetonitrile / 3 h / 60 °C

2: sodium nitrite; acetic acid / water / 12.17 h / 0 - 20 °C

With N-chloro-succinimide; acetic acid; sodium nitrite; In water; acetonitrile;

DOI:10.1016/j.ejmech.2017.02.063

Reference yield:

acetic anhydride (108-24-7) + 2-chloro-6-methylaniline (87-63-8) → 7-chloro-5-nitro-1H-indazole (74209-22-6)

Guidance literature:

With hydrogenchloride; nitrous gases; potassium acetate; Yield given. Multistep reaction; 1) 4-5 h, benzene, 80-85 deg C, 2) 45-60 deg C, 100 min;

upstream raw materials:

acetic anhydride

2-chloro-6-methylaniline

2-chloro-6-methyl-4-nitro-phenylamine

2-methyl-4-nitro-benzenamine

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