15979-87-0

Basic information

• Product Name: 3-nitro-N-(4-nitrophenyl)aniline
• Synonyms: 3-NITRO-N-(4-NITROPHENYL)BENZENAMINE
• CAS NO: 15979-87-0
• Molecular Formula: C₁₂H₉N₃O₄
• Molecular Weight: 259.2176
• Mol File: 15979-87-0.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 440.1°C at 760 mmHg
• Flash Point: 219.9°C
• Density: 1.446g/cm³
• Vapor Pressure: 6.07E-08mmHg at 25°C
• Refractive Index: 1.693
• CAS DataBase Reference: 3-nitro-N-(4-nitrophenyl)aniline(CAS DataBase Reference)
• NIST Chemistry Reference: 3-nitro-N-(4-nitrophenyl)aniline(15979-87-0)
• EPA Substance Registry System: 3-nitro-N-(4-nitrophenyl)aniline(15979-87-0)

Safety Data

• Hazardous Substances Data: 15979-87-0(Hazardous Substances Data)

Upstream product

• 858501-18-5 N-(4-nitro-benzenesulfonyl)-N'-(3-nitro-phenyl)-guanidine 
• 99-09-2 3-nitro-aniline 
• 586-78-7 para-nitrophenyl bromide 
• 585-79-5 m-nitrobromobenzene 
• 100-01-6 4-nitro-aniline 
• 121-73-3 3-Nitrochlorobenzene 
• 350-46-9 4-Fluoronitrobenzene 

Relevant articles and documents

A structural study of N,N'-bis-aryl-N′′-acylguanidines

The N-aryl- and N-acylguanidine structural motifs are essential for the function of several important classes of molecules, including pharmaceuticals, catalysts and natural products. Compounds combining both motifs can exist as different isomers due to tautomerism within the guanidine subunit, E/Z isomerism with reference to the guanidine double bond, and conformational isomerism. This complex phenomenon results in unresolved broad signal NMR spectra that strongly complicate the characterisation of these derivatives. Hence, the present study examines isomerism in N,N′-bis-aryl-N′′-acylguanidines using low temperature NMR spectroscopy in tandem with Density Functional Theory (DFT), Natural Bond Analysis (NBO) and the Gauge-Invariant Atomic Orbital (GIAO) approach for calculating the NMR chemical shifts associated with each isomer. It was found that the structural preference of these compounds is strongly influenced by intramolecular hydrogen bond (IMHB) effects.

Iron/copper-cocatalyzed ullmann N,O-arylation using FeCl3, CuO, and rac-1,1′-Binaphthyl-2,2′-diol

We have developed an efficient and inexpensive bimetallic catalyst FeCl3, CuO, and rac-BINOL that could promote N,O-arylation of aliphatic, arylamines, and phenols. The cross-coupling reaction conditions have high tolerance of various functional groups. This versatile and efficient iron/copper-cocatalyst can widely be used in the synthesis of the compounds containing (aryl)C-N or (aryl)C-O(aryl) bond. Georg Thieme Verlag Stuttgart.