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    CAS-1975-50-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1975-50-4, 3-nitro-o-toluic acid, Benzoic acid, 2-methyl-3-nitro-, Mfcd00007160, 3-nitro-2-methylbenzoic acid, 3-nitro-2-methyl benzoic acid
    Molecular Formula
    C8H7NO4
    Molecular Weight
    181.15  g/mol
    InChI Key
    YPQAFWHSMWWPLX-UHFFFAOYSA-N
    FDA UNII
    0SI17D349B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    YPQAFWHSMWWPLX-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
    0SI17D349B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1975-50-4

    2. 3-nitro-o-toluic Acid

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

    4. Mfcd00007160

    5. 3-nitro-2-methylbenzoic Acid

    6. 3-nitro-2-methyl Benzoic Acid

    7. 0si17d349b

    8. 2-methyl-3-nitrobenzoicacid

    9. Einecs 217-826-4

    10. Unii-0si17d349b

    11. 2-methyl-3-nitro-benzoic Acid

    12. Ncgc00091604-01

    13. Dsstox_cid_5637

    14. Methyl 3-nitrobenzoic Acid

    15. Dsstox_rid_77863

    16. 3-nitro-2-methybenzoic Acid

    17. Dsstox_gsid_25637

    18. Oprea1_641068

    19. Schembl33663

    20. Mls002454366

    21. 2-methyl-3-nitro Benzoic Acid

    22. Chembl1487536

    23. Dtxsid7025637

    24. Hms3039b15

    25. Act12278

    26. Bcp24500

    27. Zinc2567944

    28. Tox21_201228

    29. 5h-octafluoropentanoylfluoride

    30. Bbl019291

    31. Stl199615

    32. 2-methyl-3-nitrobenzoic Acid, 99%

    33. Akos000120247

    34. Akos025395639

    35. Ac-2645

    36. Am84672

    37. Ps-6005

    38. Methyl-3-nitrobenzoic Acid, 2-

    39. Ncgc00091604-02

    40. Ncgc00258780-01

    41. Smr001371990

    42. Sy002381

    43. Cas-1975-50-4

    44. Db-021334

    45. Cs-0030570

    46. Ft-0612948

    47. M0892

    48. M-4208

    49. J-509956

    50. Q27237202

    51. F2191-0034

    2.4 Create Date
    2005-03-27
    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