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    BUILDING BLOCK

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    Chemistry

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    Also known as: 2227126-09-0, Schembl20568243, Unii-9p8w35947u, 9p8w35947u, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)benzonitrile, Benzonitrile, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)-
    Molecular Formula
    C16H12BrNO3
    Molecular Weight
    346.17  g/mol
    InChI Key
    LESJMARECHWSBI-UHFFFAOYSA-N
    CAS 2227126-09-0
    1 2D Structure

    CAS 2227126-09-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-bromo-5-(4-cyanophenoxy)phenyl]methyl acetate
    2.1.2 InChI
    InChI=1S/C16H12BrNO3/c1-11(19)20-10-13-8-15(6-7-16(13)17)21-14-4-2-12(9-18)3-5-14/h2-8H,10H2,1H3
    2.1.3 InChI Key
    LESJMARECHWSBI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2227126-09-0

    2. Schembl20568243

    3. Unii-9p8w35947u

    4. 9p8w35947u

    5. 4-(3-((acetyloxy)methyl)-4-bromophenoxy)benzonitrile

    6. Benzonitrile, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)-

    2.3 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 346.17 g/mol
    Molecular Formula C16H12BrNO3
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass345.00006 g/mol
    Monoisotopic Mass345.00006 g/mol
    Topological Polar Surface Area59.3 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity398
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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