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    Technical details about CAS 89-41-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 89-41-8

    BUILDING BLOCK

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    2D Structure
    Also known as: 89-41-8, 3-nitro-p-anisic acid, Benzoic acid, 4-methoxy-3-nitro-, 3-nitro-4-methoxybenzoic acid, P-anisic acid, 3-nitro-, Mfcd00007256
    Molecular Formula
    C8H7NO5
    Molecular Weight
    197.14  g/mol
    InChI Key
    ANXBDAFDZSXOPQ-UHFFFAOYSA-N
    FDA UNII
    DD71O31OLZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methoxy-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    ANXBDAFDZSXOPQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    DD71O31OLZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 89-41-8

    2. 3-nitro-p-anisic Acid

    3. Benzoic Acid, 4-methoxy-3-nitro-

    4. 3-nitro-4-methoxybenzoic Acid

    5. P-anisic Acid, 3-nitro-

    6. Mfcd00007256

    7. Dd71o31olz

    8. Nsc-29085

    9. Unii-dd71o31olz

    10. 4-methoxy-3-nitrobenzoicacid

    11. 4-methoxy-3-nitro Benzoic Acid

    12. 4-methoxy-3-nitro-benzoic Acid

    13. Nsc29085

    14. Einecs 201-906-0

    15. Nsc 29085

    16. Ec 201-906-0

    17. Oprea1_370577

    18. 4methoxy-3-nitrobenzoic Acid

    19. Schembl176357

    20. 3-nitro4-methoxy Benzoic Acid

    21. 3-nitro-4-methoxy Benzoic Acid

    22. Dtxsid0058988

    23. Anxbdafdzsxopq-uhfffaoysa-

    24. Zinc154837

    25. Bbl008034

    26. Stk299392

    27. 4-methoxy-3-nitrobenzoic Acid, 98%

    28. Akos000113165

    29. Cs-w015681

    30. As-12855

    31. Sy031609

    32. Db-001299

    33. Am20060935

    34. Ft-0618894

    35. M1092

    36. D70645

    37. Ak-968/40879417

    38. W-100374

    39. Q27276338

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 197.14 g/mol
    Molecular Formula C8H7NO5
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass197.03242232 g/mol
    Monoisotopic Mass197.03242232 g/mol
    Topological Polar Surface Area92.4 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