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    CAS 586-76-5

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    CAS 586-76-5
    Also known as: 586-76-5, P-bromobenzoic acid, Benzoic acid, 4-bromo-, P-carboxybromobenzene, P-bromobenzenecarboxylic acid, Benzoic acid, p-bromo-
    Molecular Formula
    C7H5BrO2
    Molecular Weight
    201.02  g/mol
    InChI Key
    TUXYZHVUPGXXQG-UHFFFAOYSA-N
    FDA UNII
    6992P6102O
    1 2D Structure

    CAS 586-76-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    TUXYZHVUPGXXQG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)Br
    2.2 Other Identifiers
    2.2.1 UNII
    6992P6102O
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 586-76-5

    2. P-bromobenzoic Acid

    3. Benzoic Acid, 4-bromo-

    4. P-carboxybromobenzene

    5. P-bromobenzenecarboxylic Acid

    6. Benzoic Acid, P-bromo-

    7. 4-bromo-benzoic Acid

    8. 4-bromobenzoicacid

    9. Mfcd00002529

    10. 4-brom-benzoesaeure

    11. 4-carboxybromobenzene

    12. 4-bromobenzenecarboxylic Acid

    13. Chebi:60698

    14. Nsc-17582

    15. 6992p6102o

    16. Para Bromo Benzoic Acid

    17. Nsc-143357

    18. Nsc-176126

    19. Einecs 209-581-7

    20. Nsc 17582

    21. Brn 1906923

    22. Ai3-08859

    23. Unii-6992p6102o

    24. Z82

    25. 4-brombenzoic Acid

    26. 4bromo-benzoic Acid

    27. 4-brom-benzoic Acid

    28. 4- Bromobenzoic Acid

    29. 4-bromo Benzoic Acid

    30. 4-bromobenzoic Acid (1)

    31. 4-bromophenylcarboxylic Acid

    32. 4-bromobenzoic Acid, 98%

    33. Schembl71380

    34. 4-09-00-01017 (beilstein Handbook Reference)

    35. Bromobenzoic Acid, P-

    36. Chembl22051

    37. Dtxsid7060413

    38. 4-bromobenzoic Acid [mi]

    39. Bdbm239163

    40. Nsc17582

    41. Str02440

    42. Mfcd06658868

    43. Stk301567

    44. Akos000118916

    45. Cs-w020100

    46. Ps-5301

    47. Ncgc00340397-01

    48. Bp-31040

    49. Sy001067

    50. Sy345159

    51. Am20050209

    52. B0553

    53. Ft-0649860

    54. En300-18038

    55. B-5782

    56. Ab00376738-03

    57. Ae-641/00396064

    58. 4-bromobenzoic Acid, Vetec(tm) Reagent Grade, 98%

    59. W-105369

    60. Q18472729

    61. Z57127530

    62. F2191-0080

    63. Inchi=1/c7h5bro2/c8-6-3-1-5(2-4-6)7(9)10/h1-4h,(h,9,10

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 201.02 g/mol
    Molecular Formula C7H5BrO2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area37.3
    Heavy Atom Count10
    Formal Charge0
    Complexity128
    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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