Catalog Number
ACM57835924
Product Name
4-Nitropyrene
Category
Heterocyclic Organic Compound
Molecular Formula
C16H9NO2
Canonical SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChI Key
UISKIUIWPSPSAV-UHFFFAOYSA-N
Solubility
In water, 6.8X10-2 mg/L at 25 °C (est)
Color/Form
Orange needles from methyl carbonate/methanol;Slender orange needles
Covalently-Bonded Unit Count
1
Decomposition
When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
Defined Atom Stereocenter Count
0
Hydrogen Bond Acceptor Count
2
Hydrogen Bond Donor Count
0
Monoisotopic Mass
247.0633
Other Experimental
MP: 196.7 to 197.5 °C;When heated to decomposition ... emits toxic fumes of NOx;Henry's Law constant = 2.45X10-8 atm-cu m/mol at 25 °C (est)
Topological Polar Surface Area
45.8 Ų
Vapor Pressure
5.52X10-8 mm Hg at 25 °C (est)
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![Ethyl 4-[[[4-(ethoxycarbonyl)phenyl]amino]methylene]amino]benzoate](https://resource.alfa-chemistry.com/structure/57834-50-1.gif)
