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    Chemistry

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    Also known as: 948349-66-4, 4-bromo-3-ethoxymethyl-benzoic acid ethyl ester, Schembl534985, Ggiiwtiyjxdcqu-uhfffaoysa-n, Amy38135, Mfcd26387392
    Molecular Formula
    C12H15BrO3
    Molecular Weight
    287.15  g/mol
    InChI Key
    GGIIWTIYJXDCQU-UHFFFAOYSA-N
    CAS 948349-66-4
    1 2D Structure

    CAS 948349-66-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-bromo-3-(ethoxymethyl)benzoate
    2.1.2 InChI
    InChI=1S/C12H15BrO3/c1-3-15-8-10-7-9(5-6-11(10)13)12(14)16-4-2/h5-7H,3-4,8H2,1-2H3
    2.1.3 InChI Key
    GGIIWTIYJXDCQU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOCC1=C(C=CC(=C1)C(=O)OCC)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 948349-66-4

    2. 4-bromo-3-ethoxymethyl-benzoic Acid Ethyl Ester

    3. Schembl534985

    4. Ggiiwtiyjxdcqu-uhfffaoysa-n

    5. Amy38135

    6. Mfcd26387392

    7. Sy347136

    8. Db-367504

    9. Cs-0530991

    10. 4-bromo-3-ethoxymethylbenzoic Acid Ethyl Ester

    11. F88925

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 287.15 g/mol
    Molecular Formula C12H15BrO3
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area35.5
    Heavy Atom Count16
    Formal Charge0
    Complexity220
    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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