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    Chemistry

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    Also known as: 37924-67-7, Alpha-bromo-1,2-benzisoxazole-3-acetic acid, 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid, Schembl692254, Schembl14185644, Dtxsid301280371
    Molecular Formula
    C9H6BrNO3
    Molecular Weight
    256.05  g/mol
    InChI Key
    GOEZDVVTYIWCAJ-UHFFFAOYSA-N
    CAS 37924-67-7
    1 2D Structure

    CAS 37924-67-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid
    2.1.2 InChI
    InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)
    2.1.3 InChI Key
    GOEZDVVTYIWCAJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=NO2)C(C(=O)O)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 37924-67-7

    2. Alpha-bromo-1,2-benzisoxazole-3-acetic Acid

    3. 2-(1,2-benzoxazol-3-yl)-2-bromoacetic Acid

    4. Schembl692254

    5. Schembl14185644

    6. Dtxsid301280371

    7. Mfcd18909732

    8. Akos015950786

    9. As-44191

    10. 2-(benzo[d]isoxazol-3-yl)-2-bromoaceticacid

    11. J-506216

    12. F1967-2584

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 256.05 g/mol
    Molecular Formula C9H6BrNO3
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area63.3
    Heavy Atom Count14
    Formal Charge0
    Complexity236
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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