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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 65095-33-2, 4'-bromo-2'-methylacetophenone, Ethanone, 1-(4-bromo-2-methylphenyl)-, 1-(4-bromo-2-methyl-phenyl)-ethanone, Mfcd11112126, 1-(4-bromo-2-methylphenyl)ethan-1-one
    Molecular Formula
    C9H9BrO
    Molecular Weight
    213.07  g/mol
    InChI Key
    UJPLWOQOYGUXEF-UHFFFAOYSA-N
    CAS 65095-33-2
    1 2D Structure

    CAS 65095-33-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-bromo-2-methylphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C9H9BrO/c1-6-5-8(10)3-4-9(6)7(2)11/h3-5H,1-2H3
    2.1.3 InChI Key
    UJPLWOQOYGUXEF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)Br)C(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 65095-33-2

    2. 4'-bromo-2'-methylacetophenone

    3. Ethanone, 1-(4-bromo-2-methylphenyl)-

    4. 1-(4-bromo-2-methyl-phenyl)-ethanone

    5. Mfcd11112126

    6. 1-(4-bromo-2-methylphenyl)ethan-1-one

    7. Schembl117133

    8. Dtxsid50620393

    9. Amy19039

    10. Zinc40435141

    11. Akos015841090

    12. Sb38131

    13. As-38579

    14. Sy198423

    15. Cs-0099492

    16. 095b332

    17. A854335

    18. W-203411

    19. 4 Inverted Exclamation Mark -bromo-2 Inverted Exclamation Mark -methylacetophenone

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 213.07 g/mol
    Molecular Formula C9H9BrO
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass211.98368 g/mol
    Monoisotopic Mass211.98368 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity156
    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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