4,6-Dinitro-1,3-benzenediamine - CAS 4987-96-6

Catalog:	BB026852
Product Name:	4,6-Dinitro-1,3-benzenediamine
CAS:	4987-96-6
Synonyms:	4,6-dinitrobenzene-1,3-diamine; 4,6-dinitrobenzene-1,3-diamine

Technical Data

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Computed Properties

IUPAC Name:	4,6-dinitrobenzene-1,3-diamine
Description:	4,6-Dinitro-1,3-benzenediamine (CAS# 4987-96-6 ) is a useful research chemical.
Molecular Weight:	198.14
Molecular Formula:	C6H6N4O4
Canonical SMILES:	C1=C(C(=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-])N
InChI:	InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2
InChI Key:	DFBUFGZWPXQRJV-UHFFFAOYSA-N
Boiling Point:	535.4 °C at 760 mmHg
Density:	1.683 g/cm³
LogP:	2.87620

Publication Number	Title	Priority Date
CN-108191669-A	A kind of synthetic method of 1,2,4,5- tetraminos benzene and application	20171229
CN-105622527-A	Preparation method of special 2,6-diamino-3,5-dinitropyrazine-1-oxide	20151229
CN-105399691-A	Synthetic method for 2,6-diamino-3,5-dinitropyrazine-1,4-dioxide	20151212
CN-104649850-A	High polymer bonded explosive enhancing mechanical properties with nanoparticles and preparation method of high polymer bonded explosive	20150209
CN-107106999-B	Composite semipermeable membrane	20141226

PMID	Publication Date	Title	Journal
21790159	20110908	Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes	The journal of physical chemistry. A
19780605	20091022	New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking	The journal of physical chemistry. A
21202328	20080416	4,6-Dinitro-benzene-1,3-diamine	Acta crystallographica. Section E, Structure reports online
1552502	19920320	Synthesis and cholinergic properties of bis[[(dimethylamino)methyl]furanyl] analogues of ranitidine	Journal of medicinal chemistry

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Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.03890469
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	198.03890469
Rotatable Bond Count:	0
Topological Polar Surface Area:	144
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3