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  • Pyrene (purified by sublimation)

  • Pyrene (purified by sublimation)

    Catalog Number
    ACM129000-1
    CAS Number
    129-00-0
    Product Name
    Pyrene (purified by sublimation)
    Structure
    Category
    Other Material Building Blocks; Carbon Nanomaterials; Electroluminescence Materials
    Description
    Pyrene is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998);Liquid;Solid;PALE YELLOW OR COLOURLESS SOLID IN VARIOUS FORMS.;Colorless solid, solid and solutions have a slight blue fluorescence.
    IUPAC Name
    pyrene
    Molecular Weight
    202.25g/mol
    Molecular Formula
    C16H10;C16H10
    Canonical SMILES
    C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
    InChI
    InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
    InChI Key
    BBEAQIROQSPTKN-UHFFFAOYSA-N
    Boiling Point
    759 °F at 760 mm Hg (EPA, 1998);404.0 °C;394 °C;404 °C;759°F
    Melting Point
    313 °F (EPA, 1998);151.2 °C;150.62 °C;151.2°C;151 °C;313°F
    Flash Point
    >200.0 °C (>392.0 °F)
    Density
    1.27 at 73.4 °F (EPA, 1998);1.271 g/cu cm at 23 °C;1.27 g/cm³;1.27 at 73.4°F
    Solubility
    less than 1 mg/mL at 72° F (NTP, 1992);6.67e-07 M;In water, 0.135 mg/L at 25 °C;In water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L);Soluble in ethanol, ethyl ether, benzene, toluene; slightly soluble in carbon tetrachloride;Soluble in carbon disulfide, ligroin;Partially soluble in organic solvents;0.000135 mg/mL at 25 °C;Solubility in water, mg/l at 25 °C: 0.135
    Application
    Pyrene, purified by sublimation, serves as an important organic synthetic raw material. This colorless crystalline compound is a polycyclic aromatic hydrocarbon (PAH), primarily found in coal tar, and is produced during the destructive hydrogenation of hard coal. It is characterized by its insolubility in water and solubility in solvents like ethanol and ether, along with the ability to undergo various electrophilic substitution reactions. Pyrene's primary application is the oxidation process to create 1,4,5,8-naphthalene tetracarboxylic acid, a precursor in the production of dyes, synthetic resins, disperse dyes, and engineering plastics. Additionally, it can be acylated to produce dyes such as the vat dye brilliant orange GR, and is used in making pesticides and plasticizers. Despite its utility in industrial applications, it is important to note that Pyrene is classified as a Group 3 carcinogen by the International Agency for Research on Cancer.
    Color/Form
    Monoclinic prismatic tablets from alcohol or by sublimation; pure pyrene is colorless;Pale yellow plates (from toluene, sublimes);Colorless solid (tetracene impurities give yellow color)
    Complexity
    217
    Covalently-Bonded Unit Count
    1
    EC Number
    204-927-3
    Exact Mass
    202.07825g/mol
    Formal Charge
    0
    Heat of Vaporization
    3.21X10+5 J/kg
    Heavy Atom Count
    16
    ICSC Number
    1474
    Log P
    4.88 (LogP);log Kow = 4.88;4.88;4.88
    MeSH Entry Terms
    pyrene
    Monoisotopic Mass
    202.07825g/mol
    NSC Number
    66449;17534
    Other Experimental
    Absorption coefficient for thermal electrons: 6.0; ionization potential: 7.58; coefficient of highest filled or lowest empty molecular orbital: 0.445; K-region: bond= 4,5, bond order= 1.777, (CLE) min carbon localization energy plus (BLE) bond localization energy= 3.33;Solid and solution have slight blue fluorescence;Henry's Law constant = 1.19X10-5 atm-cu m/mole at 25 °C;Hydroxyl radical reaction rate constant = 5.0X10-11 cu cm/molecule-sec at 25 °C
    Rotatable Bond Count
    0
    RTECS Number
    UR2450000
    Stability
    Stable under recommended storage conditions.
    UNII
    9E0T7WFW93
    UN Number
    3082
    Vapor Pressure
    2.6 mm Hg at 392.7 °F ; 6.90 mm Hg at 429.4° F (NTP, 1992);4.50e-06 mmHg;4.5X10-6 mm Hg at 25 °C;Vapor pressure, Pa at ? °C: 0.08;2.6 mmHg at 392.7°F, 6.90 mmHg at 429.4°F
    XLogP3
    4.9
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