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    Chemistry

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    Also known as: Akos025296057, 1394117-23-7, Db-091633, A1-49113
    Molecular Formula
    C13H17BrO2
    Molecular Weight
    285.18  g/mol
    InChI Key
    CITQCLGXCGVKKE-UHFFFAOYSA-N
    CAS 1394117-23-7
    1 2D Structure

    CAS 1394117-23-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[4-(2-bromoethyl)phenyl]-2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C13H17BrO2/c1-13(2,12(15)16-3)11-6-4-10(5-7-11)8-9-14/h4-7H,8-9H2,1-3H3
    2.1.3 InChI Key
    CITQCLGXCGVKKE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=C(C=C1)CCBr)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos025296057

    2. 1394117-23-7

    3. Db-091633

    4. A1-49113

    2.3 Create Date
    2013-05-22
    3 Chemical and Physical Properties
    Molecular Weight 285.18 g/mol
    Molecular Formula C13H17BrO2
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass284.04119 g/mol
    Monoisotopic Mass284.04119 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity230
    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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