N'-(4-nitrophenyl)ethanimidamide

Base Information

• Chemical Name: N'-(4-nitrophenyl)ethanimidamide
• CAS No.: 112777-78-3
• Molecular Formula: C₈H₇N₃O₂
• Molecular Weight: 177.162
• ChEMBL ID: CHEMBL1190164
• DSSTox Substance ID: DTXSID90401360
• Mol file: 112777-78-3.mol

Synonyms:N'-(4-nitrophenyl)ethanimidamide;N'-{4-nitrophenyl}ethanimidamide;CHEMBL540299;112777-78-3;MLS000702445;N-(4-nitrophenyl)ethanimidamide;CHEMBL1190164;DTXSID90401360;FTMKJEGLDYVQPA-UHFFFAOYSA-N;HMS2552P13;Ethanimidamide, N-(4-nitrophenyl)-;BDBM50065822;AKOS001753172;SMR000225578;EU-0052195;(E)-N'-(4-NITROPHENYL)ETHANIMIDAMIDE;N-(4-Nitro-phenyl)-acetamidine;hydrochloride;SR-01000525465;SR-01000525465-1

Chemical Property of N'-(4-nitrophenyl)ethanimidamide

Chemical Property:

• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 179.069476538
• Heavy Atom Count: 13
• Complexity: 214

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=NC1=CC=C(C=C1)[N+](=O)[O-])N

Technology Process of N'-(4-nitrophenyl)ethanimidamide

There total 2 articles about N'-(4-nitrophenyl)ethanimidamide 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:

1-(4-nitrophenyl)-1H-tetrazole (14213-11-7) + dimethyl sulfate (77-78-1) → N-<(4-Nitro)phenyl>-N'-methylcarbodiimide (112777-78-3)

Guidance literature:

1-(4-nitrophenyl)-1H-tetrazole; dimethyl sulfate; at 80 ℃; for 3h;

With magnesium(II) perchlorate;

With sodium azide; triethylamine hydrochloride; dimethyl sulfoxide; In acetonitrile;

DOI:10.1055/s-2006-926403

Reference yield:

4-nitro-aniline (100-01-6,104810-17-5) → N-<(4-Nitro)phenyl>-N'-methylcarbodiimide (112777-78-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaN₃; AcOH / 80 °C

2.1: 3 h / 80 °C

2.2: aq. Mg(ClO₄)2

2.3: NaN₃; Et₃N*HCl; DMSO / acetonitrile

With sodium azide; acetic acid;

DOI:10.1055/s-2006-926403

Reference yield:

N-<(4-Nitro)phenyl>-N'-methylcarbodiimide (112777-78-3) → 1-methyl-N-(4-nitrophenyl)-1H-tetrazol-5-amine

Guidance literature:

With sodium azide; triethylamine hydrochloride; In dimethyl sulfoxide; acetonitrile; at 85 ℃; for 4h;

DOI:10.1055/s-2006-926403

upstream raw materials:

1-(4-nitrophenyl)-1H-tetrazole

dimethyl sulfate

4-nitro-aniline