4-Nitrobenzamidine

Base Information

• Chemical Name: 4-Nitrobenzamidine
• CAS No.: 25412-75-3
• Molecular Formula: C7H7 N3 O2
• Molecular Weight: 165.151
• Hs Code.: 2925290090
• European Community (EC) Number: 246-952-2
• UNII: YE6GJ3QK3X
• DSSTox Substance ID: DTXSID20180075
• Nikkaji Number: J247.006C
• Wikidata: Q83050578
• ChEMBL ID: CHEMBL3350787
• Mol file: 25412-75-3.mol

Synonyms:4-Nitrobenzamidine;25412-75-3;4-nitrobenzenecarboximidamide;4-Nitro-benzamidine;p-Nitrobenzamidine;Benzenecarboximidamide, 4-nitro-;Benzenecarboximidamide,4-nitro-;EINECS 246-952-2;YE6GJ3QK3X;4-nitrobenzimidamide;UNII-YE6GJ3QK3X;BENZAMIDINE, P-NITRO-;SCHEMBL628983;BENZAMIDINE, 4-NITRO-;CHEMBL3350787;BDBM93099;DTXSID20180075;MFCD01027042;STK396205;AKOS005431301;MB01641;4-NITROBENZENE-1-CARBOXIMIDAMIDE;BB 0240258;FT-0701588;D87872

Chemical Property of 4-Nitrobenzamidine

Chemical Property:

• Vapor Pressure: 0.000596mmHg at 25°C
• Boiling Point: 310.6°C at 760 mmHg
• Flash Point: 141.6°C
• PSA: 95.69000
• Density: 1.42g/cm³
• LogP: 2.20210
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.053826475
• Heavy Atom Count: 12
• Complexity: 191

Purity/Quality:

99% ^*data from raw suppliers

4-nitrobenzamidine 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=N)N)[N+](=O)[O-]

Technology Process of 4-Nitrobenzamidine

There total 16 articles about 4-Nitrobenzamidine 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: 74.0%

4-nitro-benzimidic acid ethyl ester (831-68-5) → 4-nitrobenzamidine (25412-75-3)

Guidance literature:

With ammonium carbonate; In ethanol; at 20 ℃; for 20h; Inert atmosphere;

Reference yield: 70.0%

4-nitrobenzimidic acid methyl ester (52708-02-8) → 4-nitrobenzamidine (25412-75-3)

Guidance literature:

With ammonium carbonate; In methanol; at 20 ℃; for 16h; Inert atmosphere;

Reference yield: 60.1%

4-nitrobenzonitrile (619-72-7) → 4-nitrobenzamidine (25412-75-3)

Guidance literature:

4-nitrobenzonitrile; With sodium methylate; In methanol; at 50 ℃; for 5h;

With ammonium acetate; at 45 ℃; for 18h; Temperature; Time;

upstream raw materials:

urea

4-nitrobenzonitrile

ammonium benzenesulfonate

3-bromo-3-(4-nitrophenyl)diazirine

Downstream raw materials:

2-(4-Nitro-phenyl)-5-vinyl-pyrimidine

4-[1-(4-Methoxy-phenyl)-6-(4-methoxy-phenylamino)-4-(4-nitro-phenyl)-1H-[1,3,5]triazin-(2Z)-ylideneamino]-6-methyl-3-methylsulfanyl-4H-[1,2,4]triazin-5-one

4-amino-6-methyl-3-methylthio-1,2,4-triazin-5-one

4-[1-(3-Chloro-phenyl)-6-(3-chloro-phenylamino)-4-(4-nitro-phenyl)-1H-[1,3,5]triazin-(2Z)-ylideneamino]-6-methyl-3-methylsulfanyl-4H-[1,2,4]triazin-5-one

Refernces

• 1、 -. "A to prepare to aminobenzoic amidine hydrochloride method". . . Retrieved 2017/02/02.
• 2、 Frutos, Rogelio P.,Wei, Xudong,Patel, Nitinchandra D.,Tampone, Thomas G.,Mulder, Jason A.,Busacca, Carl A.,Senanayake, Chris H.. "One-pot synthesis of 2,5-disubstituted pyrimidines from nitriles". . p. 5800 - 5803. Retrieved 2013/07/25.