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    Technical details about CAS 121-89-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 121-89-1

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    2D Structure
    1. Also known as: 121-89-1, 3-nitroacetophenone, M-nitroacetophenone, 1-(3-nitrophenyl)ethanone, Ethanone, 1-(3-nitrophenyl)-, M-acetylnitrobenzene
    Molecular Formula
    C8H7NO3
    Molecular Weight
    165.15  g/mol
    InChI Key
    ARKIFHPFTHVKDT-UHFFFAOYSA-N
    FDA UNII
    SU4B5T763F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-nitrophenyl)ethanone
    2.1.2 InChI
    InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
    2.1.3 InChI Key
    ARKIFHPFTHVKDT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    SU4B5T763F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 121-89-1

    2. 3-nitroacetophenone

    3. M-nitroacetophenone

    4. 1-(3-nitrophenyl)ethanone

    5. Ethanone, 1-(3-nitrophenyl)-

    6. M-acetylnitrobenzene

    7. Acetophenone, 3'-nitro-

    8. Methyl 3-nitrophenyl Ketone

    9. Usaf Ma-1

    10. (3-nitrophenyl) Methyl Ketone

    11. 3-nitroacetofenon

    12. 3-nitro Acetophenone

    13. Nsc 5511

    14. 1-(3-nitrophenyl)ethan-1-one

    15. Mfcd00007259

    16. 1-(3-nitrophenyl)-ethanone

    17. Su4b5t763f

    18. Nsc-5511

    19. 3'-nitroacetophenone;3'-nitroacetophenone

    20. 1-{3-nitrophenyl}ethanone

    21. 3-nitroacetofenon [czech]

    22. Ccris 2330

    23. Hsdb 2710

    24. 1-acetyl-3-nitrobenzene

    25. Einecs 204-504-3

    26. Unii-su4b5t763f

    27. Ai3-02242

    28. 3''-nitroacetophenone

    29. 3'-nitro-acetophenone

    30. Dsstox_cid_5722

    31. 3 Inverted Exclamation Mark -nitroacetophenone

    32. Wln: Wnr Cv1

    33. (3-nitrophenyl)methylketone

    34. Cambridge Id 5102515

    35. Dsstox_rid_77891

    36. Meta-nitroacetophenone

    37. Dsstox_gsid_25722

    38. Schembl54610

    39. Mls002415744

    40. 1-(3-nitrophenyl)ethanone #

    41. Schembl2617114

    42. Chembl1327526

    43. Dtxsid1025722

    44. Nsc5511

    45. Hms3039o12

    46. M-nitroacetophenone [hsdb]

    47. Zinc148003

    48. Amy40202

    49. Str00971

    50. Tox21_200737

    51. Stl183285

    52. Akos000119652

    53. Cs-w020548

    54. Ncgc00091314-01

    55. Ncgc00091314-02

    56. Ncgc00258291-01

    57. Ac-25903

    58. Cas-121-89-1

    59. Smr001370908

    60. Sy001185

    61. Db-041636

    62. 3'-nitroacetophenone, Reagentplus(r), 99%

    63. Ft-0616229

    64. N0109

    65. 3'-nitroacetophenone, Purum, >=98.0% (gc)

    66. D70891

    67. A804807

    68. Aq-917/40187877

    69. W-108447

    70. 3'-nitroacetophenone, Vetec(tm) Reagent Grade, 98%

    71. Q27289401

    72. Z57127467

    73. F3098-5170

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 165.15 g/mol
    Molecular Formula C8H7NO3
    XLogP31.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass165.042593085 g/mol
    Monoisotopic Mass165.042593085 g/mol
    Topological Polar Surface Area62.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity197
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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