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  • 4-Nitropyrene

    • 4-Nitropyrene

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    Catalog Number
    ACM57835924
    Product Name
    4-Nitropyrene
    Structure
    CAS
    57835-92-4
    Category
    Small Molecule Semiconductor Building Blocks
    Synonyms
    Pyrene, 4-nitro-
    IUPAC Name
    4-nitropyrene
    Molecular Weight
    247.25
    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
    Melting Point
    190-192 °C
    Purity
    >97.0%(LC)
    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
    Defined Atom Stereocenter Count
    0
    Exact Mass
    247.0633
    Formal Charge
    0
    Heavy Atom Count
    19
    Hydrogen Bond Acceptor Count
    2
    Hydrogen Bond Donor Count
    0
    Isotope Atom Count
    0
    Log P
    log Kow = 4.75 (est)
    MeSH Entry Terms
    4-nitropyrene
    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
    MSDS
    Download MSDS
    COA
    Download COA
    Spec Sheet
    Download Spec Sheet
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