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    CAS 906673-45-8

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    CAS 906673-45-8
    Also known as: 906673-45-8, 4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile, Sj3z4jse6c, 2-bromo-5-(4-cyanophenoxy)benzyl alcohol, Benzonitrile, 4-(4-bromo-3-(hydroxymethyl)phenoxy)-, Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]-
    Molecular Formula
    C14H10BrNO2
    Molecular Weight
    304.14  g/mol
    InChI Key
    DAMOSKSUIVLOJT-UHFFFAOYSA-N
    FDA UNII
    SJ3Z4JSE6C
    1 2D Structure

    CAS 906673-45-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
    2.1.2 InChI
    InChI=1S/C14H10BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
    2.1.3 InChI Key
    DAMOSKSUIVLOJT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)CO
    2.2 Other Identifiers
    2.2.1 UNII
    SJ3Z4JSE6C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 906673-45-8

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

    3. Sj3z4jse6c

    4. 2-bromo-5-(4-cyanophenoxy)benzyl Alcohol

    5. Benzonitrile, 4-(4-bromo-3-(hydroxymethyl)phenoxy)-

    6. Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]-

    7. Unii-sj3z4jse6c

    8. Schembl595139

    9. Amy40412

    10. Cs-b0833

    11. Mfcd12165918

    12. Akos027324076

    13. Zinc114176713

    14. S10788

    15. Ac-30608

    16. Da-21536

    17. Ds-11465

    18. Bromo-3-(hydroxymethyl)phenoxy]benzonitrile

    19. Ft-0704971

    20. A858005

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 304.14 g/mol
    Molecular Formula C14H10BrNO2
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass302.98949 g/mol
    Monoisotopic Mass302.98949 g/mol
    Topological Polar Surface Area53.2 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity306
    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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