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    Technical details about CAS-827-95-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS-827-95-2

    Manufacturers/Suppliers

    PharmaCompass

    Centrient is a leading manufacturer of Beta-Lactam Antibiotics and a provider of next-generation Statins and Antifungals.

    IKF/Pharmasynthese have been with fine chemicals market and APIs performance for more than 40 years.

    2D Structure
    1. Also known as: 827-95-2, 3-nitrobenzoic acid sodium salt, Benzoic acid, 3-nitro-, sodium salt, Sodium m-nitrobenzoate, Sodium;3-nitrobenzoate, I1eq837b3j
    Molecular Formula
    C7H4NNaO4
    Molecular Weight
    189.10  g/mol
    InChI Key
    MUADFEZFSKAZLT-UHFFFAOYSA-M
    FDA UNII
    I1EQ837B3J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;3-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
    2.1.3 InChI Key
    MUADFEZFSKAZLT-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    I1EQ837B3J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 827-95-2

    2. 3-nitrobenzoic Acid Sodium Salt

    3. Benzoic Acid, 3-nitro-, Sodium Salt

    4. Sodium M-nitrobenzoate

    5. Sodium;3-nitrobenzoate

    6. I1eq837b3j

    7. Benzoic Acid, 3-nitro-, Sodium Salt (1:1)

    8. Unii-i1eq837b3j

    9. Einecs 212-578-3

    10. Benzoic Acid, M-nitro-, Sodium Salt

    11. Sodium3-nitrobenzoate

    12. Dsstox_cid_24733

    13. Dsstox_rid_80430

    14. Dsstox_gsid_44733

    15. Schembl1486898

    16. Chembl3181935

    17. Dtxsid0044733

    18. Tox21_301867

    19. Mfcd00051097

    20. Akos015891285

    21. Akos024318934

    22. Ncgc00256201-01

    23. As-12431

    24. Cas-827-95-2

    25. Ft-0616242

    26. S0837

    27. Sodium 3-nitrobenzoate, >=95.0% (hplc)

    28. E79214

    29. A840446

    30. J-524271

    31. Q27280252

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 189.10 g/mol
    Molecular Formula C7H4NNaO4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass189.00380189 g/mol
    Monoisotopic Mass189.00380189 g/mol
    Topological Polar Surface Area86 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity193
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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