CAS 1217-44-3 | 1,2,3,4,5,6-Benzenehexacarbonitrile | CAS Number 1217-44-3

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1217-44-3 | 1,2,3,4,5,6-Benzenehexacarbonitrile

CAS No: 1217-44-3 Catalog No: AG0015LJ MDL No:

Product Description

Catalog Number:

AG0015LJ

Chemical Name:

1,2,3,4,5,6-Benzenehexacarbonitrile

CAS Number:

1217-44-3

Molecular Formula:

C12N6

Molecular Weight:

228.1686

IUPAC Name:

benzene-1,2,3,4,5,6-hexacarbonitrile

InChI:

InChI=1S/C12N6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15

InChI Key:

YLDBWNXELVQOFK-UHFFFAOYSA-N

SMILES:

N#Cc1c(C#N)c(C#N)c(c(c1C#N)C#N)C#N

Properties

Complexity:

482

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

228.018g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

228.174g/mol

Monoisotopic Mass:

228.018g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

143A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.2

Literature

Title	Journal
Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene.	Chemical communications (Cambridge, England) 20060221
Anhydrous tetrabutylammonium fluoride.	Journal of the American Chemical Society 20050223