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    Chemistry

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    Also known as: 947162-14-3, 4-[4-bromo-3-[(methoxymethoxy)methyl]phenoxy]benzonitrile, Schembl594828, Db-106520, A857669, 2-bromo-5-(4-cyanophenoxy)-1-(methoxymethoxymethyl)benzene
    Molecular Formula
    C16H14BrNO3
    Molecular Weight
    348.19  g/mol
    InChI Key
    QAAOKUXSTGHCIQ-UHFFFAOYSA-N
    CAS 947162-14-3
    1 2D Structure

    CAS 947162-14-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-bromo-3-(methoxymethoxymethyl)phenoxy]benzonitrile
    2.1.2 InChI
    InChI=1S/C16H14BrNO3/c1-19-11-20-10-13-8-15(6-7-16(13)17)21-14-4-2-12(9-18)3-5-14/h2-8H,10-11H2,1H3
    2.1.3 InChI Key
    QAAOKUXSTGHCIQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COCOCC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 947162-14-3

    2. 4-[4-bromo-3-[(methoxymethoxy)methyl]phenoxy]benzonitrile

    3. Schembl594828

    4. Db-106520

    5. A857669

    6. 2-bromo-5-(4-cyanophenoxy)-1-(methoxymethoxymethyl)benzene

    7. 2-bromo-5-(4-cyanophenoxy)-1-(methoxymethoxy Methyl)benzene

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 348.19 g/mol
    Molecular Formula C16H14BrNO3
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass347.01571 g/mol
    Monoisotopic Mass347.01571 g/mol
    Topological Polar Surface Area51.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity349
    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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