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    CAS 73771-08-1

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    CAS 73771-08-1
    Also known as: 73771-08-1, 4-nitro-n-trichloromethylthiophthalimide, Dtxsid10224139
    Molecular Formula
    C9H3Cl3N2O4S
    Molecular Weight
    341.6  g/mol
    InChI Key
    RCPLHWOKWNLFBE-UHFFFAOYSA-N
    1 2D Structure

    CAS 73771-08-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-nitro-2-(trichloromethylsulfanyl)isoindole-1,3-dione
    2.1.2 InChI
    InChI=1S/C9H3Cl3N2O4S/c10-9(11,12)19-13-7(15)4-2-1-3-5(14(17)18)6(4)8(13)16/h1-3H
    2.1.3 InChI Key
    RCPLHWOKWNLFBE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)SC(Cl)(Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 73771-08-1

    2. 4-nitro-n-trichloromethylthiophthalimide

    3. Dtxsid10224139

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 341.6 g/mol
    Molecular Formula C9H3Cl3N2O4S
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count19
    Formal Charge0
    Complexity436
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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      3-DIMETHYLAMINO-1-PROPYL CHLORIDE HYDROCHLORIDE (60-6%)...

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