CAS 4110-35-4 | 3,5-Dinitrobenzonitrile | CAS Number 4110-35-4

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4110-35-4 | 3,5-Dinitrobenzonitrile

CAS No: 4110-35-4 Catalog No: AG0033JQ MDL No:MFCD00007228

Product Description

Catalog Number:

AG0033JQ

Chemical Name:

3,5-Dinitrobenzonitrile

CAS Number:

4110-35-4

Molecular Formula:

C7H3N3O4

Molecular Weight:

193.1164

MDL Number:

MFCD00007228

IUPAC Name:

3,5-dinitrobenzonitrile

InChI:

InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H

InChI Key:

SSDNULNTQAUNFQ-UHFFFAOYSA-N

SMILES:

N#Cc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

EC Number:

223-889-9

NSC Number:

35873

Properties

Complexity:

274

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

193.012g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

193.118g/mol

Monoisotopic Mass:

193.012g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

115A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
New polymeric buffer materials with low driving voltage.	Journal of nanoscience and nanotechnology 20120201
Application of the PM6 method to modeling the solid state.	Journal of molecular modeling 20080601
Nitrobenzene compounds inhibit expression of VCAM-1.	Bioorganic & medicinal chemistry letters 20010723