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    CAS 1975-51-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1975-51-5, 4-nitro-o-toluic acid, 4-nitro-2-methylbenzoic acid, 2-methyl-4-nitro-benzoic acid, Benzoic acid, 2-methyl-4-nitro-, 2-methyl-4-nitrobenzoicacid
    Molecular Formula
    C8H7NO4
    Molecular Weight
    181.15  g/mol
    InChI Key
    XXXOBNJIIZQSPT-UHFFFAOYSA-N
    FDA UNII
    N5G57JE9C2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-4-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    XXXOBNJIIZQSPT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    N5G57JE9C2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1975-51-5

    2. 4-nitro-o-toluic Acid

    3. 4-nitro-2-methylbenzoic Acid

    4. 2-methyl-4-nitro-benzoic Acid

    5. Benzoic Acid, 2-methyl-4-nitro-

    6. 2-methyl-4-nitrobenzoicacid

    7. N5g57je9c2

    8. Mfcd00210697

    9. Nsc-227948

    10. Einecs 217-828-5

    11. Nsc227948

    12. 2-methyl4-nitrobenzoic Acid

    13. Unii-n5g57je9c2

    14. Schembl33664

    15. 2-methyl-4-nitrobenzic Acid

    16. 4-nitro-2-methyl-benzoic Acid

    17. Dtxsid90173434

    18. 2-methyl-4-nitrobenzoic Acid (en)

    19. Act01040

    20. Bcp24523

    21. Zinc1757885

    22. Cl8053

    23. Stk450324

    24. 2-methyl-4-nitrobenzoic Acid, 97%

    25. Akos003374875

    26. Ac-3270

    27. Cs-w017164

    28. Nsc 227948

    29. Ps-5539

    30. Sy004716

    31. Db-024347

    32. Am20060333

    33. Ft-0647571

    34. En300-56060

    35. 975m515

    36. Ae-562/43336073

    37. W-201730

    38. Z1259040960

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 181.15 g/mol
    Molecular Formula C8H7NO4
    XLogP31.6
    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