Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-

Base Information

• Chemical Name: Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-
• CAS No.: 113551-23-8
• Molecular Formula: C13H9N3O3
• Molecular Weight: 255.233
• DSSTox Substance ID: DTXSID30419888
• ChEMBL ID: CHEMBL1947233
• Mol file: 113551-23-8.mol

Synonyms:CHEMBL1947233;Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-;113551-23-8;4-(5-Nitro-1H-benzoimidazol-2-yl)-phenol;Oprea1_179513;Oprea1_291087;SCHEMBL12470997;SCHEMBL17898258;DTXSID30419888;QPAUGSYVFGVSOV-UHFFFAOYSA-N;BDBM50553707;AKOS001568006;4-(5-Nitro-1H-benzoimidazol-2-yl)phenol;EU-0033789;SR-01000392154;SR-01000392154-1

Chemical Property of Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.06439116
• Heavy Atom Count: 19
• Complexity: 339

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])O

Technology Process of Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-

There total 5 articles about Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- 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: 81.0%

4-hydroxy-benzaldehyde (123-08-0,65581-83-1) + 4-Nitrophenylene-1,2-diamine (99-56-9) → 4-(6-nitro-1H-benzimidazol-2-yl) phenol (113551-23-8)

Guidance literature:

With sodium metabisulfite; In dimethyl sulfoxide; Reflux;

DOI:10.1016/j.bmc.2011.12.041

Reference yield: 62.2%

4-hydroxy-benzaldehyde (123-08-0,65581-83-1) + 4-Nitrophenylene-1,2-diamine (99-56-9) → 4-(5-nitro-1H-benzo[d]imidazol-2-yl)phenol (113551-23-8)

Guidance literature:

With sodium metabisulfite; In N,N-dimethyl-formamide; at 80 ℃; for 6h;

Reference yield: 52.0%

4-Nitrophenylene-1,2-diamine (99-56-9) + sodium hydroxy(4-hydroxyphenyl)methane sulfonate → 4-(5-nitro-1H-benzo[d]imidazol-2-yl)phenol (113551-23-8)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1002/ardp.201600351

upstream raw materials:

4-hydroxy-benzaldehyde

4-Nitrophenylene-1,2-diamine