4-Nitropyrene

• CAS: 57835-92-4
• Catalog Number: ACM57835924
• Category: Other Products
• Molecular Weight: 247.25
• Molecular Formula: C16H9NO2
• Synonyms: Pyrene, 4-nitro-
• IUPAC Name: 4-nitropyrene
• 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
• Melting Point: 190-192 °C
• Solubility: In water, 6.8X10-2 mg/L at 25 °C (est)
• Color/Form: Orange needles from methyl carbonate/methanol;Slender orange needles
• Complexity: 377
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
• Defined Atom Stereocenter Count: 0
• Exact Mass: 247.0633
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 19
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• LogP: log Kow = 4.75 (est)
• 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)
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 45.8 Ų
• UNII: XOT1408EDI
• Vapor Pressure: 5.52X10-8 mm Hg at 25 °C (est)
• XLogP3: 4.9
• XLogP3-AA: 4.9