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  • 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid

  • 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid

    Catalog Number
    ACM115286-1
    CAS Number
    115-28-6
    Product Name
    1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid
    Structure
    Category
    Self Assembly and Lithography
    Synonyms
    1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid,Hexachloroendomethylenetetrahydrophthalic acid
    Description
    Chlorendic acid appears as fine white free-flowing crystals or white powder. Odorless. (NTP, 1992)
    IUPAC Name
    1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
    Molecular Weight
    388.8g/mol
    Molecular Formula
    C9H4Cl6O4
    Canonical SMILES
    OC(=O)C1C(C(O)=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
    InChI
    1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/t1?,2?,7-,8+
    InChI Key
    DJKGDNKYTKCJKD-SBUZQEQSSA-N
    Melting Point
    239-242 °C (lit.)
    Density
    0.95 (NTP, 1992)
    Solubility
    less than 1 mg/mL at 70° F (NTP, 1992);0.01 M;Slightly soluble in nonpolar organic solvents (e.g., benzene); readily soluble in methanol, ethanol and acetone;In water, 0.35 g/100 g @ 25 °C
    Storage
    room temp
    Assay
    99%
    Color/Form
    Crystalline solid
    Complexity
    487
    Covalently-Bonded Unit Count
    1
    EC Number
    204-078-9
    Exact Mass
    387.821125g/mol
    Formal Charge
    0
    Heavy Atom Count
    19
    Log P
    log Kow= 2.30
    MDL Number
    MFCD00167589
    MeSH Entry Terms
    chlorendic acid;chlorendic acid, (endo,endo)-isomer
    Monoisotopic Mass
    385.824075g/mol
    NSC Number
    41876;22231;519
    Other Experimental
    Loses water in a heated open system to give the anhydride; emits chlorine when heated to decomposition.;Melting point: decomposes to the anhydride.;Henry's Law constant=3.0X10-14 atm-cu m/mole @ 25 °C /Estimated/;Hydroxyl radical rate constant=8.2X10-12 cu cm/molecule-sec @ 25 °C /Estimated/
    Packaging
    10 g in glass bottle
    Rotatable Bond Count
    2
    Stability
    The acid loses water in a heated open system, tends to discolor and forms the anhydride, which melts at 230-235 °C. ...Chlorendic acid is very resistant to hydrolytic dechlorination... .
    Vapor Pressure
    1.4X10-8 mm Hg @ 25 °C /Estimated/
    XLogP3
    2
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