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    CAS-100-11-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 100-11-8, 1-(bromomethyl)-4-nitrobenzene, P-nitrobenzyl bromide, 4-nitrobenzylbromide, Alpha-bromo-4-nitrotoluene, Benzene, 1-(bromomethyl)-4-nitro-
    Molecular Formula
    C7H6BrNO2
    Molecular Weight
    216.03  g/mol
    InChI Key
    VOLRSQPSJGXRNJ-UHFFFAOYSA-N
    FDA UNII
    QCHRSPCHUE
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(bromomethyl)-4-nitrobenzene
    2.1.2 InChI
    InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
    2.1.3 InChI Key
    VOLRSQPSJGXRNJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CBr)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    QCHRSPCHUE
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. P-nitrobenzyl Bromide

    2.3.2 Depositor-Supplied Synonyms

    1. 100-11-8

    2. 1-(bromomethyl)-4-nitrobenzene

    3. P-nitrobenzyl Bromide

    4. 4-nitrobenzylbromide

    5. Alpha-bromo-4-nitrotoluene

    6. Benzene, 1-(bromomethyl)-4-nitro-

    7. Nitrobenzyl Bromide

    8. P-(bromomethyl)nitrobenzene

    9. 4-(bromomethyl)nitrobenzene

    10. Alpha-bromo-p-nitrotoluene

    11. Alpha-bromoparanitrotoluene

    12. 4-nitro Benzyl Bromide

    13. Toluene, .alpha.-bromo-p-nitro-

    14. Nsc 4609

    15. .alpha.-bromo-p-nitrotoluene

    16. Para-nitrobenzylbromide

    17. .alpha.-bromo-4-nitrotoluene

    18. 1-bromomethyl-4-nitro-benzene

    19. Qchrspchue

    20. 4-nitrophenylmethyl Bromide

    21. .alpha.-bromoparanitrotoluene

    22. Chebi:62822

    23. 1-(bromomethyl)-4-nitro-benzene

    24. Toluene, .alpha.-bromo-4-nitro-

    25. Nsc-4609

    26. A-bromo-p-nitrotoluene

    27. Ccris 7961

    28. Toluene, Alpha-bromo-4-nitro-

    29. Einecs 202-820-6

    30. Mfcd00007373

    31. Nitrobenzyl-4 Bromide

    32. Toluene, Alpha-bromo-p-nitro-

    33. Ai3-08875

    34. P-nitrobenzylbromid

    35. P-nitrobenzylbromide

    36. 4-nitrobenzylbrornide

    37. 4-nitrobenyl Bromide

    38. 4-nitro Benzylbromide

    39. Unii-qchrspchue

    40. P-nitro Benzyl Bromide

    41. P-nitro-a-bromotoluene

    42. 4-nitro-benzyl Bromide

    43. P-bromomethylnitrobenzene

    44. Para Nitro Benzyl Bromide

    45. Schembl439

    46. 1-bromomethyl4-nitrobenzene

    47. Dsstox_cid_29351

    48. Dsstox_rid_83467

    49. Dsstox_gsid_49392

    50. 1-bromomethyl-4-nitrobenzene

    51. 4-nitrobenzyl Bromide, 99%

    52. Ambz0160

    53. Chembl174047

    54. Dtxsid7049392

    55. Schembl13981949

    56. Nsc4609

    57. Zinc164454

    58. 1-(bromomethyl)-4-nitrobenzene #

    59. Act00372

    60. Str01237

    61. Tox21_202713

    62. Cx1172

    63. P-nitro-.alpha.-bromotoluene

    64. Stk397280

    65. Akos000269732

    66. Ncgc00260261-01

    67. Ac-10995

    68. Bp-23489

    69. Cas-100-11-8

    70. Db-016183

    71. Am20020060

    72. Ft-0619217

    73. Ft-0619218

    74. N0181

    75. A19507

    76. 4-nitrobenzyl Bromide, Purum, >=97.0% (hplc)

    77. Ap-065/41884110

    78. W-108975

    79. Q26840744

    80. F2190-0258

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 216.03 g/mol
    Molecular Formula C7H6BrNO2
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass214.95819 g/mol
    Monoisotopic Mass214.95819 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity138
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1