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    CAS 23876-15-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 23876-15-5, 2-(2-methyl-3-nitrophenyl)acetic acid, 2-methyl-3-nitro-benzeneacetic acid, (2-methyl-3-nitrophenyl)acetic acid, Benzeneacetic acid, 2-methyl-3-nitro-, 2-methyl-3-nitrophenylaceticacid
    Molecular Formula
    C9H9NO4
    Molecular Weight
    195.17  g/mol
    InChI Key
    LWIOFILTAJJDLA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2-methyl-3-nitrophenyl)acetic acid
    2.1.2 InChI
    InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
    2.1.3 InChI Key
    LWIOFILTAJJDLA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC=C1[N+](=O)[O-])CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 23876-15-5

    2. 2-(2-methyl-3-nitrophenyl)acetic Acid

    3. 2-methyl-3-nitro-benzeneacetic Acid

    4. (2-methyl-3-nitrophenyl)acetic Acid

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

    6. 2-methyl-3-nitrophenylaceticacid

    7. Mfcd07782132

    8. 2-methyl-3-nitrobenzeneacetic Acid

    9. (3-nitro-o-tolyl)acetic Acid

    10. 2-methyl-3-nitro Phenyl Acetic Acid

    11. Schembl1294540

    12. Dtxsid40543082

    13. 2-methyl-3-nitro Phenylaceticacid

    14. Zinc14989260

    15. 2-methyl-3-nitro-benzene Acetic Acid

    16. Akos009538207

    17. Ac-4370

    18. Cs-w003436

    19. Ds-0611

    20. Ps-4105

    21. Ethanone, 2-(4-iodophenyl)-1-phenyl-

    22. 2-methyl-3-nitrophenylacetic Acid, 97%

    23. Sy005250

    24. 2-(2-methyl-3-nitro-phenyl)ethanoic Acid

    25. Db-001231

    26. Am20050552

    27. Ft-0638364

    28. M1817

    29. 876m155

    30. A816959

    31. W-206861

    32. Z1741974990

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 195.17 g/mol
    Molecular Formula C9H9NO4
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass195.05315777 g/mol
    Monoisotopic Mass195.05315777 g/mol
    Topological Polar Surface Area83.1 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