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    CAS-122-04-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 122-04-3, P-nitrobenzoyl chloride, Benzoyl chloride, 4-nitro-, 4-nitrobenzoic acid chloride, P-nitrobenzoic acid chloride, 4-nitro-benzoyl chloride
    Molecular Formula
    C7H4ClNO3
    Molecular Weight
    185.56  g/mol
    InChI Key
    SKDHHIUENRGTHK-UHFFFAOYSA-N
    FDA UNII
    X3H8PW2GC4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-nitrobenzoyl chloride
    2.1.2 InChI
    InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
    2.1.3 InChI Key
    SKDHHIUENRGTHK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    X3H8PW2GC4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. P-nitrobenzoyl Chloride

    2.3.2 Depositor-Supplied Synonyms

    1. 122-04-3

    2. P-nitrobenzoyl Chloride

    3. Benzoyl Chloride, 4-nitro-

    4. 4-nitrobenzoic Acid Chloride

    5. P-nitrobenzoic Acid Chloride

    6. 4-nitro-benzoyl Chloride

    7. Benzoyl Chloride, P-nitro-

    8. 4-nitro Benzoyl Chloride

    9. Para-nitrobenzoyl Chloride

    10. Nitrobenzoyl Chloride, 4-

    11. X3h8pw2gc4

    12. Nsc-5381

    13. Mfcd00007345

    14. Ccris 3136

    15. Nsc 5381

    16. Einecs 204-517-4

    17. Unii-x3h8pw2gc4

    18. Brn 0473192

    19. Ai3-08914

    20. P-nitrobenzoylchloride

    21. 4-nitrobenzoylchloride

    22. P-nitro-benzoylchloride

    23. 4-nitro-benzoylchloride

    24. 4-nitrobenzoyi Chloride

    25. Paranitrobenzoyl Chloride

    26. 4-nitroberizoyl Chloride

    27. P-nitro Benzoyl Chloride

    28. P-nitro-benzoyl Chloride

    29. Rho-nitrobenzoyl Chloride

    30. 4 -nitrobenzoyl Chloride

    31. 4-nitro-benzoyl-chloride

    32. 4--nitrobenzoyl Chloride

    33. P-nitro- Benzoyl Chloride

    34. Dsstox_cid_5742

    35. Ec 204-517-4

    36. Dsstox_rid_77903

    37. Dsstox_gsid_25742

    38. Schembl43141

    39. 4-09-00-01191 (beilstein Handbook Reference)

    40. 4-nitro Benzoic Acid Chloride

    41. Para-nitrobenzoic Acid Chloride

    42. 4-nitrobenzoyl Chloride, 98%

    43. Chembl1599838

    44. Dtxsid9025742

    45. Schembl16692347

    46. Nitrobenzoyl Chloride, P-

    47. Nsc5381

    48. Str01076

    49. Zinc1680883

    50. Tox21_200137

    51. Bbl012202

    52. Stl163544

    53. 4-nitrobenzoyl Chloride [mi]

    54. Akos005716884

    55. Ncgc00091803-01

    56. Ncgc00091803-02

    57. Ncgc00257691-01

    58. Cas-122-04-3

    59. Ft-0619215

    60. N0176

    61. A804833

    62. W-108439

    63. Q27293518

    64. F2190-0076

    65. 4-nitrobenzoyl Chloride, For Hplc Derivatization, >=99.0% (gc)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 185.56 g/mol
    Molecular Formula C7H4ClNO3
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass184.9879707 g/mol
    Monoisotopic Mass184.9879707 g/mol
    Topological Polar Surface Area62.9 Ų
    Heavy Atom Count12
    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 Count1