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    CAS-552-89-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 552-89-6, O-nitrobenzaldehyde, Benzaldehyde, 2-nitro-, Nitrobenzaldehyde, Benzaldehyde, o-nitro-, 2-nitro-benzaldehyde
    Molecular Formula
    C7H5NO3
    Molecular Weight
    151.12  g/mol
    InChI Key
    CMWKITSNTDAEDT-UHFFFAOYSA-N
    FDA UNII
    48B18Q9B8E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-nitrobenzaldehyde
    2.1.2 InChI
    InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
    2.1.3 InChI Key
    CMWKITSNTDAEDT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    48B18Q9B8E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. O-nitrobenzaldehyde

    2. Ortho-nitrobenzaldehyde

    2.3.2 Depositor-Supplied Synonyms

    1. 552-89-6

    2. O-nitrobenzaldehyde

    3. Benzaldehyde, 2-nitro-

    4. Nitrobenzaldehyde

    5. Benzaldehyde, O-nitro-

    6. 2-nitro-benzaldehyde

    7. Nitro Benzaldehyde

    8. 2-formylnitrobenzene

    9. Mfcd00007132

    10. Chebi:66927

    11. 48b18q9b8e

    12. Nsc-5713

    13. Ortho-nitrobenzaldehyde

    14. Ccris 2322

    15. Nsc 5713

    16. Einecs 209-025-3

    17. Nitrobenzaldehye

    18. Ai3-02415

    19. O-nitrobenzaldehyd

    20. 2-nitrobezaldehyde

    21. 2-nitrobenzaldehvde

    22. Orthonitrobenzaldehyde

    23. 2-nitro Benzaldehyde

    24. O-nitrobenz- Aldehyde

    25. 2-formyl-3-nitrobenzene

    26. Dsstox_cid_2060

    27. Ec 209-025-3

    28. 2-nitrobenzaldehyde, 98%

    29. Schembl5654

    30. Dsstox_rid_76476

    31. Dsstox_gsid_22060

    32. Nitrobenzaldehyde, 2-

    33. Unii-48b18q9b8e

    34. 2-nitrobenzaldehyde, 99.0%

    35. Ccris-2322

    36. Chembl166559

    37. 1-formyl-2-nitrobenzene

    38. Dtxsid0022060

    39. Schembl18896991

    40. Nsc5713

    41. Zinc164601

    42. 2-nitrobenzenecarboxaldehyde

    43. Act07103

    44. Str01350

    45. Tox21_202929

    46. Bbl023492

    47. Cx1109

    48. Stl185565

    49. Akos000118969

    50. Akos025395656

    51. Am10680

    52. Cs-w007454

    53. Ps-5294

    54. Ncgc00260475-01

    55. Bp-10099

    56. Cas-552-89-6

    57. Sy001405

    58. Db-024130

    59. Ft-0613175

    60. Ft-0649158

    61. Ft-0672748

    62. Ft-0687285

    63. N0130

    64. A830576

    65. Ah-214/25003638

    66. J-510168

    67. Q1055849

    68. F1294-0142

    69. 2-(oxomethylene)-3,5-cyclohexadienylidenehydroxyoxylatoiminium

    70. 2-nitrobenzaldehyde, For The Determination Of Methyl Ketones, >=99.0%

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 151.12 g/mol
    Molecular Formula C7H5NO3
    XLogP31.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area62.9
    Heavy Atom Count11
    Formal Charge0
    Complexity164
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1