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    CAS 55860-35-0 manufacturers and suppliers on PharmaCompass

    Client Email Product

    4-Acetyl-2-methylbenzoic acid

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    PharmaCompass
    4-Acetyl-2-methylbenzoic acid
    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
    1 2D Structure

    4-Acetyl-2-methylbenzoic acid

    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
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