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    Chemistry

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    Also known as: 55860-35-0, Schembl2012610, 4-acetyl-2-methyl-benzoic acid, Zinc71611028, Db-087369, Cs-0112809
    Molecular Formula
    C10H10O3
    Molecular Weight
    178.18  g/mol
    InChI Key
    QGXDUDDPMXVLOO-UHFFFAOYSA-N
    CAS 55860-35-0
    1 2D Structure

    CAS 55860-35-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-acetyl-2-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C10H10O3/c1-6-5-8(7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3,(H,12,13)
    2.1.3 InChI Key
    QGXDUDDPMXVLOO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)C(=O)C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 55860-35-0

    2. Schembl2012610

    3. 4-acetyl-2-methyl-benzoic Acid

    4. Zinc71611028

    5. Db-087369

    6. Cs-0112809

    7. F53493

    8. A1-08799

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 178.18 g/mol
    Molecular Formula C10H10O3
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass178.062994177 g/mol
    Monoisotopic Mass178.062994177 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity222
    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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