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    CAS 1975-52-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1975-52-6, 5-nitro-o-toluic acid, Benzoic acid, 2-methyl-5-nitro-, 5-nitro-2-methylbenzoic acid, Mfcd00007371, O-toluic acid, 5-nitro-, dimer
    Molecular Formula
    C8H7NO4
    Molecular Weight
    181.15  g/mol
    InChI Key
    DJRFJAVPROZZFL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    DJRFJAVPROZZFL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1975-52-6

    2. 5-nitro-o-toluic Acid

    3. Benzoic Acid, 2-methyl-5-nitro-

    4. 5-nitro-2-methylbenzoic Acid

    5. Mfcd00007371

    6. O-toluic Acid, 5-nitro-, Dimer

    7. 133232-68-5

    8. 2-methyl-5-nitro-benzoic Acid

    9. Einecs 217-829-0

    10. 2-methyl-5-nitro Benzoic Acid

    11. 2methyl-5-nitrobenzoic Acid

    12. 3-nitro-6-methylbenzoic Acid

    13. Schembl501960

    14. 2- Methyl-5-nitrobenzoic Acid

    15. 2-methyl -5-nitrobenzoic Acid

    16. 5-nitro-2-methyl-benzoic Acid

    17. Chembl2179896

    18. Dtxsid2025638

    19. Zinc156996

    20. Act12066

    21. Albb-015009

    22. Bcp24495

    23. Cs-d1385

    24. 2-methyl-5-nitrobenzoic Acid, 97%

    25. Akos005175113

    26. Ac-3999

    27. Ds-0843

    28. Ps-5954

    29. Bp-12489

    30. Sy005149

    31. Db-023797

    32. Am20060335

    33. Ft-0620717

    34. M1716

    35. En300-22001

    36. 975m526

    37. Aa-504/06582027

    38. W-206451

    39. F1091-0004

    40. Z1245664868

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 181.15 g/mol
    Molecular Formula C8H7NO4
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass181.03750770 g/mol
    Monoisotopic Mass181.03750770 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity223
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1