1,3-Dicyanobenzene - CAS 626-17-5

Name: 1,3-Dicyanobenzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	benzene-1,3-dicarbonitrile
Description:	1,3-Dicyanobenzene (CAS# 626-17-5) is a useful research chemical.
Molecular Weight:	128.13
Molecular Formula:	C8H4N2
Canonical SMILES:	C1=CC(=CC(=C1)C#N)C#N
InChI:	InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
InChI Key:	LAQPNDIUHRHNCV-UHFFFAOYSA-N
Boiling Point:	288 °C
Melting Point:	161-165 °C
Flash Point:	>150 °C
Purity:	95 %
Density:	0.992 g/cm³
Appearance:	White to pale yellow powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001795
LogP:	1.42996
Vapor Pressure:	0.01 mmHg

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021104678-A1	Organic compound, electroluminescent material, and use thereof	20200922
US-2020395554-A1	Compound and organic electro-optical device containing the same	20200515
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021120982-A1	Method for preparing m-phenylenediamine	20191216
EP-3831819-A1	Heterocyclic compound and organic light-emitting device including the same	20191202

PMID	Publication Date	Title	Journal
23489634	20130415	Synthesis and antimicrobial activity of polyhalo isophthalonitrile derivatives	Bioorganic & medicinal chemistry letters
22886925	20121023	Unique piezochromic fluorescence behavior of dicyanodistyrylbenzene based donor-acceptor-donor triad: mechanically controlled photo-induced electron transfer (eT) in molecular assemblies	Advanced materials (Deerfield Beach, Fla.)
22697542	20120607	Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study	The Journal of chemical physics
22468753	20120420	Photostimulated reduction of nitriles by SmI2	The Journal of organic chemistry
21049898	20101202	Solid-state density functional theory investigation of the terahertz spectra of the structural isomers 1,2-dicyanobenzene and 1,3-dicyanobenzene	The journal of physical chemistry. A

Complexity:	180
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.037448136
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.037448136
Rotatable Bond Count:	0
Topological Polar Surface Area:	47.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8