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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 83277-23-0, Benzoic acid, 2,4-dichloro-3-methyl-, 2,4-dichloro-3-methylbenzoicacid, Dichloro-3-methylbenzoic acid, Schembl108571, Dtxsid10530843
    Molecular Formula
    C8H6Cl2O2
    Molecular Weight
    205.03  g/mol
    InChI Key
    KYAATGSGTLPBHN-UHFFFAOYSA-N
    CAS 83277-23-0
    1 2D Structure

    CAS 83277-23-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4-dichloro-3-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H6Cl2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
    2.1.3 InChI Key
    KYAATGSGTLPBHN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1Cl)C(=O)O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 83277-23-0

    2. Benzoic Acid, 2,4-dichloro-3-methyl-

    3. 2,4-dichloro-3-methylbenzoicacid

    4. Dichloro-3-methylbenzoic Acid

    5. Schembl108571

    6. Dtxsid10530843

    7. 2,4-dichloro-3-methyl Benzoic Acid

    8. Mfcd16659660

    9. Zinc39429195

    10. Akos016004420

    11. Ac-31085

    12. Ds-13245

    13. Cs-0061146

    14. O10589

    15. A864282

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 205.03 g/mol
    Molecular Formula C8H6Cl2O2
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass203.9744848 g/mol
    Monoisotopic Mass203.9744848 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity184
    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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