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    CAS 59382-59-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 59382-59-1, Benzoic acid, 2-methyl-3-nitro-, methyl ester, Methyl 3-nitro-o-toluate, 2-methyl-3-nitrobenzoic acid methyl ester, Mfcd00082564, Methyl2-methyl-3-nitrobenzoate
    Molecular Formula
    C9H9NO4
    Molecular Weight
    195.17  g/mol
    InChI Key
    CRZGFIMLHZTLGT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-methyl-3-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
    2.1.3 InChI Key
    CRZGFIMLHZTLGT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 59382-59-1

    2. Benzoic Acid, 2-methyl-3-nitro-, Methyl Ester

    3. Methyl 3-nitro-o-toluate

    4. 2-methyl-3-nitrobenzoic Acid Methyl Ester

    5. Mfcd00082564

    6. Methyl2-methyl-3-nitrobenzoate

    7. Schembl307312

    8. Methyl3-nitro-2-methylbenzoate

    9. Methyl 3-nitro-2-methylbenzoate

    10. Dtxsid30345017

    11. 2-methyl-3-(nitromethyl)benzoate

    12. Act00897

    13. Albb-023475

    14. Bcp21848

    15. Cs-b0152

    16. Methyl 2-methyl-3-nitrobenzoate #

    17. Str08156

    18. Zinc2149906

    19. 3-nitro-o-toluic Acid Methyl Ester

    20. Ab9754

    21. Akos003390080

    22. Ab03098

    23. Ac-4829

    24. Methyl 2-methyl-3-nitrobenzoate, 97%

    25. Am804105

    26. Bp-10734

    27. Sy004356

    28. 2-methyl-3-nitro-benzoic Acid Methyl Ester

    29. 2-methyl-3-nitrobenzoic Acid, Methyl Ester

    30. Ft-0628461

    31. M2144

    32. 10b-068

    33. J-522044

    34. Methyl 3-nitro-o-toluate Pound>>2-methyl-3-nitrobenzoic Acid Methyl Ester

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 195.17 g/mol
    Molecular Formula C9H9NO4
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass195.05315777 g/mol
    Monoisotopic Mass195.05315777 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity236
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1