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    CAS 99-34-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 99-34-3, Dnba, Dinitrobenzoic acid, Benzoic acid, 3,5-dinitro-, 3-carboxy-1,5-dinitrobenzene, 3,5-dinitro-benzoic acid
    Molecular Formula
    C7H4N2O6
    Molecular Weight
    212.12  g/mol
    InChI Key
    VYWYYJYRVSBHJQ-UHFFFAOYSA-N
    FDA UNII
    4V3F9Q018P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,5-dinitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
    2.1.3 InChI Key
    VYWYYJYRVSBHJQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4V3F9Q018P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,5-dinitrobenzoate

    2. 3,5-dinitrobenzoic Acid, Silver Salt

    3. 4-carboxy-2,6-dinitrophenyl

    2.3.2 Depositor-Supplied Synonyms

    1. 99-34-3

    2. Dnba

    3. Dinitrobenzoic Acid

    4. Benzoic Acid, 3,5-dinitro-

    5. 3-carboxy-1,5-dinitrobenzene

    6. 3,5-dinitro-benzoic Acid

    7. 3,5-dnba

    8. Chembl118713

    9. Chebi:73914

    10. 3,5-dinitrobenzenecarboxylic Acid

    11. 4v3f9q018p

    12. Nsc-8732

    13. Mfcd00007253

    14. 3,5-dinitrobenzoic Acid, 99%

    15. Ccris 3129

    16. 3,5-dinitrobenzoicacid

    17. Nsc 8732

    18. Einecs 202-751-1

    19. Unii-4v3f9q018p

    20. Ai3-01801

    21. 3,5 Dinitrobenzoic Acid

    22. Ec 202-751-1

    23. Nciopen2_008996

    24. Schembl132541

    25. 3,5-dinitrobenzoesa Currencyure

    26. Dtxsid7059195

    27. Nsc8732

    28. Str01728

    29. Zinc1648205

    30. Bbl019137

    31. Bdbm50405315

    32. Stk317801

    33. Akos000118997

    34. 3,5-dinitrobenzoic Acid [mi]

    35. Ab00864

    36. Ac-5972

    37. Am20060766

    38. D0824

    39. Ft-0614716

    40. A846008

    41. Cs-006/03892031

    42. Q223027

    43. Benzoic Acid,3,5-dinitro Mfc7 H4 N2 O6

    44. W-100040

    45. Z56869296

    46. F9995-1665

    47. 3,5-dinitrobenzoic Acid, Suitable For Photographic Applications

    48. 3,5-dinitrobenzoic Acid, Standard For Quantitative Nmr, Tracecert(r)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 212.12 g/mol
    Molecular Formula C7H4N2O6
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass212.00693585 g/mol
    Monoisotopic Mass212.00693585 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity271
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1