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    Chemistry

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    Also known as: 740799-82-0, Benzoic acid, 3,4-dihydroxy-2-methyl-, methyl ester, Mfcd16250128, Methyl 3,4-dihydroxy-2-methyl-benzoate, Schembl3761829, Onnfzkhtmfvkny-uhfffaoysa-n
    Molecular Formula
    C9H10O4
    Molecular Weight
    182.17  g/mol
    InChI Key
    ONNFZKHTMFVKNY-UHFFFAOYSA-N
    CAS 740799-82-0
    1 2D Structure

    CAS 740799-82-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3,4-dihydroxy-2-methylbenzoate
    2.1.2 InChI
    InChI=1S/C9H10O4/c1-5-6(9(12)13-2)3-4-7(10)8(5)11/h3-4,10-11H,1-2H3
    2.1.3 InChI Key
    ONNFZKHTMFVKNY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1O)O)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 740799-82-0

    2. Benzoic Acid, 3,4-dihydroxy-2-methyl-, Methyl Ester

    3. Mfcd16250128

    4. Methyl 3,4-dihydroxy-2-methyl-benzoate

    5. Schembl3761829

    6. Onnfzkhtmfvkny-uhfffaoysa-n

    7. Bcp15233

    8. Cs-b0954

    9. Methyl3,4-dihydroxy-2-methylbenzoate

    10. Akos024259250

    11. Methyl-3,4-dihydroxy-2-methylbenzoate

    12. Am85894

    13. As-19639

    14. Sy047365

    15. Db-351922

    16. M2713

    17. 3,4-dihydroxy-2-methylbenzoic Acid Methyl Ester

    18. A865969

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 182.17 g/mol
    Molecular Formula C9H10O4
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area66.8
    Heavy Atom Count13
    Formal Charge0
    Complexity192
    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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