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  • Isocyanic acid 3,4-dichlorophenyl ester

  • Isocyanic acid 3,4-dichlorophenyl ester

    Catalog Number
    ACMA00016994
    Product Name
    Isocyanic acid 3,4-dichlorophenyl ester
    Category
    Polymers
    Description
    Isocyanic acid, 3,4-dichlorophenyl ester is a white to yellow solid. Used as a chemical intermediate and in organic synthesis. (EPA, 1998)
    IUPAC Name
    1,2-dichloro-4-isocyanatobenzene
    Molecular Weight
    188.01g/mol
    Molecular Formula
    C7H3Cl2NO
    Canonical SMILES
    C1=CC(=C(C=C1N=C=O)Cl)Cl
    InChI
    InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
    InChI Key
    MFUVCHZWGSJKEQ-UHFFFAOYSA-N
    Boiling Point
    244 °F at 18 mm Hg (EPA, 1998)
    Melting Point
    113 °F (EPA, 1998);43.0 °C;43 °C
    Application
    The purpose of Isocyanic acid 3,4-dichlorophenyl ester is integral to its role in chemical synthesis, particularly in the production of specialized compounds. It is a combustible, crystalline solid ranging from white to yellow in color, with a flash point generally around 113℃. Notable for its use in the synthesis of 1,5-disubstituted-2-thiobiuret derivatives, it reacts with thioureido-containing aromatic or heterocyclic sulfonamides, showcasing its utility in complex chemical reactions. With a molecular weight of 188.01 and a boiling point of 243℃, it remains insoluble but potentially reactive in water, emphasizing the need for careful handling in laboratory and industrial settings. Its unique chemical properties underline its importance in the formation of complex molecular structures.
    Color/Form
    White to yellow crystals
    Complexity
    179
    Covalently-Bonded Unit Count
    1
    EC Number
    203-026-2
    Exact Mass
    186.959169g/mol
    Formal Charge
    0
    Heavy Atom Count
    11
    Log P
    log Kow = 3.88 (est)
    Monoisotopic Mass
    186.959169g/mol
    NSC Number
    76605
    Other Experimental
    BP: 113 at 9.75 mm Hg;VP: 5.6X10-1 mm Hg at 43 °C;Liquid Molar Volume = 0.1339 cu m/kmol;Henry's Law constant = 1.28X10-4 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.39X10-13 cu cm/molec-sec at 25 °C (est)
    Rotatable Bond Count
    1
    UNII
    OZW0B7F1DU
    UN Number
    2250;2250
    Vapor Pressure
    8.0X10-2 mm Hg at 25 °C (extrapolated)
    Viscosity
    2X10-3 Pa.s at melting point
    XLogP3
    4.2
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