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4-Nitropyrene

Catalog Number
ACM57835924
Product Name
4-Nitropyrene
Structure
CAS
57835-92-4
Category
Small Molecule Semiconductor Building Blocks
IUPAC Name
4-nitropyrene
Molecular Weight
247.25g/mol
Molecular Formula
C16H9NO2
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
InChIKey
UISKIUIWPSPSAV-UHFFFAOYSA-N
Melting Point
190-192 °C
Purity
>97.0%(LC)
Solubility
In water, 6.8X10-2 mg/L at 25 °C (est)
Status
0
Color/Form
Orange needles from methyl carbonate/methanol;Slender orange needles
Complexity
377
Formal Charge
0
Exact Mass
247.063329g/mol
Monoisotopic Mass
247.063329g/mol
LogP
log Kow = 4.75 (est)
XLogP3
4.9
MeSH Entry Terms
4-nitropyrene
UNII
XOT1408EDI
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)
Vapor Pressure
5.52X10-8 mm Hg at 25 °C (est)
Covalently-Bonded Unit Count
1
Heavy Atom Count
19
Rotatable Bond Count
0
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