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  • 1,4-Phenylene diisothiocyanate

    • 1,4-Phenylene diisothiocyanate

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    Catalog Number
    ACM4044659
    CAS Number
    4044-65-9
    Product Name
    1,4-Phenylene diisothiocyanate
    Structure
    Category
    Monomers
    Description
    Bitoscanate appears as odorless colorless crystals. Melting point 132°C.
    IUPAC Name
    1,4-diisothiocyanatobenzene
    Molecular Weight
    192.3g/mol
    Molecular Formula
    C8H4N2S2
    Canonical SMILES
    C1=CC(=CC=C1N=C=S)N=C=S
    InChI
    InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
    InChI Key
    OMWQUXGVXQELIX-UHFFFAOYSA-N
    Melting Point
    270 °F (EPA, 1998);132.0 °C;132 °C
    Purity
    MP 128-130deg
    Solubility
    Practically insoluble in water. Sol in alcohol, chloroform.;Soluble in acetone and acetic acid
    Color/Form
    Colorless needles;Yellowish-white, crystalline powder
    Complexity
    205
    Covalently-Bonded Unit Count
    1
    EC Number
    223-741-3
    Exact Mass
    191.98159g/mol
    Formal Charge
    0
    Heavy Atom Count
    12
    Log P
    log Kow = 4.67 (est)
    MeSH Entry Terms
    1,4-phenylenediisothiocyanate;bitoscanate;Jonit;L-6842;phenylene diisothiocyanate
    Monoisotopic Mass
    191.98159g/mol
    NSC Number
    758884
    Odor
    Odorless;Almost odorless
    Other Experimental
    Henry's Law constant = 1.13X10-4 atm-cu m/mole at 25 °C /Estimated/;Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molec-sec at 25 °C /Estimated/
    Rotatable Bond Count
    2
    UNII
    6D1R3P86GX
    UN Number
    2928
    Vapor Pressure
    6.2X10-5 mm Hg at 25 °C /Estimated/
    XLogP3
    4.7
    MSDS
    Download MSDS
    COA
    Download COA
    Spec Sheet
    Download Spec Sheet
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