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    CAS-121-90-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 121-90-4, M-nitrobenzoyl chloride, Benzoyl chloride, 3-nitro-, Benzoyl chloride, m-nitro-, 3-nitro-benzoyl chloride, Chlorid kyseliny m-nitrobenzoove
    Molecular Formula
    C7H4ClNO3
    Molecular Weight
    185.56  g/mol
    InChI Key
    NXTNASSYJUXJDV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-nitrobenzoyl chloride
    2.1.2 InChI
    InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
    2.1.3 InChI Key
    NXTNASSYJUXJDV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 121-90-4

    2. M-nitrobenzoyl Chloride

    3. Benzoyl Chloride, 3-nitro-

    4. Benzoyl Chloride, M-nitro-

    5. 3-nitro-benzoyl Chloride

    6. Chlorid Kyseliny M-nitrobenzoove

    7. Ccris 1186

    8. M-nitrobenzoylchloride

    9. Nsc 5380

    10. Einecs 204-505-9

    11. Brn 0777186

    12. Chlorid Kyseliny M-nitrobenzoove [czech]

    13. Ai3-14869

    14. Propargyl Tosylates

    15. M-nitrobenzoylchlorid

    16. 3-nitrobenzoylchloride

    17. 3-nitro-benzoylchloride

    18. 5-nitrobenzoyl Chloride

    19. M-nitro Benzoyl Chloride

    20. 3-nitro Benzoyl Chloride

    21. Wln: Wnr Cvg

    22. Dsstox_cid_5740

    23. Dsstox_rid_77901

    24. Dsstox_gsid_25740

    25. Schembl206387

    26. 3-nitrobenzoyl Chloride, 98%

    27. Chembl1517721

    28. Dtxsid9025740

    29. Schembl12364178

    30. Nxtnassyjuxjdv-uhfffaoysa-

    31. Nsc5380

    32. Nsc-5380

    33. Zinc1680882

    34. 3-nitrobenzoic Acid Chloride

    35. Tox21_201094

    36. Mfcd00007247

    37. Akos009029172

    38. Ncgc00091584-01

    39. Ncgc00091584-02

    40. Ncgc00258646-01

    41. Cas-121-90-4

    42. Ps-10702

    43. Db-041638

    44. Ft-0631696

    45. N0174

    46. E78883

    47. 3-nitrobenzoyl Chloride, Purum, >=99.0% (t)

    48. A804811

    49. W-108446

    50. F2190-0075

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 185.56 g/mol
    Molecular Formula C7H4ClNO3
    XLogP32.8
    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
    Complexity201
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1