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    Acetic acid, 2,4-dibromophenyl ester

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2,4-dibromophenol acetate, 36914-79-1, (2,4-dibromophenyl) acetate, Phenol, 2,4-dibromo-, acetate, Phenol, 2,4-dibromo-, 1-acetate, 2,4-dibromophenyl acetate #
    Molecular Formula
    C8H6Br2O2
    Molecular Weight
    293.94  g/mol
    InChI Key
    RXBCSBQMWRLETO-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2,4-dibromophenyl) acetate
    2.1.2 InChI
    InChI=1S/C8H6Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
    2.1.3 InChI Key
    RXBCSBQMWRLETO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1=C(C=C(C=C1)Br)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2,4-dibromophenol Acetate

    2. 36914-79-1

    3. (2,4-dibromophenyl) Acetate

    4. Phenol, 2,4-dibromo-, Acetate

    5. Phenol, 2,4-dibromo-, 1-acetate

    6. 2,4-dibromophenyl Acetate #

    7. Schembl4314746

    8. Dtxsid60958114

    9. Amy39886

    10. Zinc5166839

    11. Acetic Acid, 2,4-dibromophenyl Ester

    12. Ft-0666515

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 293.94 g/mol
    Molecular Formula C8H6Br2O2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass293.87141 g/mol
    Monoisotopic Mass291.87345 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity172
    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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