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    • Phthalonitrile

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    Catalog Number
    ACM91156-1
    CAS Number
    91-15-6
    Product Name
    Phthalonitrile
    Structure
    Category
    Phthalonitriles & Naphthalonitriles; Phthalocyanine Building Blocks
    Synonyms
    1,2-Dicyanobenzene; Benzene-1,2-dicarbonitrile
    Description
    Liquid; OtherSolid;YELLOW CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.
    IUPAC Name
    benzene-1,2-dicarbonitrile
    Molecular Weight
    128.13
    Molecular Formula
    C8H4N2
    Canonical SMILES
    C1=CC=C(C(=C1)C#N)C#N
    InChI
    InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
    InChI Key
    XQZYPMVTSDWCCE-UHFFFAOYSA-N
    Boiling Point
    304.5 °C
    Melting Point
    140.0 °C
    Flash Point
    162 °C
    Purity
    95%+
    Density
    1.238 g/cu cm;1.24 g/cm³
    Solubility
    0.00 M;Soluble in alcohol and ether;Soluble in acetone and benzene.;In water, 395 mg/l @ 25 °C.;Solubility in water, g/100ml at 25 °C: 0.06
    Appearance
    Solid
    Color/Form
    NEEDLES FROM WATER OR PETROLEUM ETHER;Buff-colored crystals;Faint grayish yellow
    Complexity
    178
    Covalently-Bonded Unit Count
    1
    EC Number
    202-044-8
    Exact Mass
    128.037448g/mol
    Formal Charge
    0
    Heat of Vaporization
    67 kJ/mol
    Heavy Atom Count
    10
    ICSC Number
    0670
    Log P
    0.99 (LogP);log Kow = 0.99;0.58
    MeSH Entry Terms
    1,2-benzenedicarbonitrile;1,2-dicyanobenzene;o-phthalodinitrile
    Monoisotopic Mass
    128.037448g/mol
    NSC Number
    17562
    Odor
    Slightly aromatic
    Other Experimental
    Specific heat = 1.30 J/g K @ 30 °C
    Rotatable Bond Count
    0
    RTECS Number
    TI8575000
    UNII
    978627YAJU
    UN Number
    3276
    Vapor Pressure
    0.05 millibar @ 20 °C (3.75X10-2 mm Hg);Vapor pressure, Pa at 20 °C: 4
    XLogP3
    1
    MSDS
    Download MSDS
    COA
    Download COA
    Spec Sheet
    Download Spec Sheet
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