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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 1160182-44-4, A952h9xn44, 4-bromo-3-[1,3]dioxolan-2-yl-phenol, Phenol, 4-bromo-3-(1,3-dioxolan-2-yl)-, Unii-a952h9xn44, Schembl2526143
    Molecular Formula
    C9H9BrO3
    Molecular Weight
    245.07  g/mol
    InChI Key
    YDFPHBYVAKDDEF-UHFFFAOYSA-N
    FDA UNII
    A952H9XN44
    CAS 1160182-44-4
    1 2D Structure

    CAS 1160182-44-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-3-(1,3-dioxolan-2-yl)phenol
    2.1.2 InChI
    InChI=1S/C9H9BrO3/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-2,5,9,11H,3-4H2
    2.1.3 InChI Key
    YDFPHBYVAKDDEF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1COC(O1)C2=C(C=CC(=C2)O)Br
    2.2 Other Identifiers
    2.2.1 UNII
    A952H9XN44
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1160182-44-4

    2. A952h9xn44

    3. 4-bromo-3-[1,3]dioxolan-2-yl-phenol

    4. Phenol, 4-bromo-3-(1,3-dioxolan-2-yl)-

    5. Unii-a952h9xn44

    6. Schembl2526143

    7. Ydfphbyvakddef-uhfffaoysa-n

    8. S10568

    9. 4-bromo-3-[1, 3]dioxolan-2-yl-phenol

    10. 4-bromo-3-[1,3]-dioxolan-2-yl-phenol

    11. Ft-0753257

    12. A902141

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 245.07 g/mol
    Molecular Formula C9H9BrO3
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area38.7
    Heavy Atom Count13
    Formal Charge0
    Complexity170
    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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