1,4-Dicyanobenzene - CAS 623-26-7

Name: 1,4-Dicyanobenzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	benzene-1,4-dicarbonitrile
Description:	1,4-Dicyanobenzene (CAS# 623-26-7) is used in the preparation of aryl nitriles.
Molecular Weight:	128.13
Molecular Formula:	C8H4N2
Canonical SMILES:	C1=CC(=CC=C1C#N)C#N
InChI:	InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
InChI Key:	BHXFKXOIODIUJO-UHFFFAOYSA-N
Boiling Point:	289.6 °C at 760 mmHg
Melting Point:	222-227 °C
Purity:	95 %
Density:	1.16 g/cm³
Appearance:	White needle crystal or powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001810
LogP:	1.42996
Vapor Pressure:	0.00569 [mmHg]

GHS Hazard Statement:	H315 (97.62%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22647961	20120721	(2)(∞)[Co{1,4-C6H4(CN)2}2{NTf2}2][SnI{Co(CO)4}3](2)--a 2D coordination network with an intercalated carbonyl cluster	Dalton transactions (Cambridge, England : 2003)
22697542	20120607	Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study	The Journal of chemical physics
22606119	20120401	N-Acetyl-N-[2,4-dicyano-1-(4-meth-oxy-phen-yl)-9,10-dihydro-phenanthren-3-yl]acetamide	Acta crystallographica. Section E, Structure reports online
22412409	20120301	(Acetyl-acetonato-κO,O')(phthalo-cyaninato-κN)(phen-an-throline-κN,N')erbium(III)	Acta crystallographica. Section E, Structure reports online
22346875	20120201	Poly[[diaqua-tetra-kis-(μ(2)-benzene-1,4-di-carbonitrile-κN:N')iron(II)] bis-[tetra-chlorido-ferrate(III)] nitro-methane tetra-solvate]	Acta crystallographica. Section E, Structure reports online

Complexity:	170
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:	0.9