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    CAS 456-22-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 456-22-4, P-fluorobenzoic acid, Benzoic acid, 4-fluoro-, Para-fluorobenzoic acid, 4-fluoro-benzoic acid, Benzoic acid, p-fluoro-
    Molecular Formula
    C7H5FO2
    Molecular Weight
    140.11  g/mol
    InChI Key
    BBYDXOIZLAWGSL-UHFFFAOYSA-N
    FDA UNII
    V5ROO2HOU4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    BBYDXOIZLAWGSL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    V5ROO2HOU4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-fluorobenzoate

    2. 4-fluorobenzoic Acid, 18f-labeled

    3. 4-fluorobenzoic Acid, Anhydride

    4. 4-fluorobenzoic Acid, Copper (+1) Salt

    5. 4-fluorobenzoic Acid, Copper (+2) Salt

    6. 4-fluorobenzoic Acid, Copper (+2) Salt Dihydrate

    7. 4-fluorobenzoic Acid, Ion(1-)

    8. 4-fluorobenzoic Acid, Monosodium Salt

    9. 4-fluorobenzoic Acid, Potassium Salt

    10. 4-fluorobenzoic Acid, Silver (+1) Salt

    11. P-fluorobenzoic Acid

    12. Para-fluorobenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 456-22-4

    2. P-fluorobenzoic Acid

    3. Benzoic Acid, 4-fluoro-

    4. Para-fluorobenzoic Acid

    5. 4-fluoro-benzoic Acid

    6. Benzoic Acid, P-fluoro-

    7. Mfcd00002530

    8. P-flurobenzoic Acid

    9. 4-fluorobenzoicacid

    10. V5roo2hou4

    11. Chebi:20364

    12. 4-flurobenzoic Acid

    13. Nsc-10321

    14. P-fluoro-benzoic Acid

    15. Unii-v5roo2hou4

    16. Einecs 207-259-0

    17. Nsc 10321

    18. 4-flouro Benzoic Acid

    19. 4-fluoro Benzoic Acid

    20. Bmse000739

    21. Schembl27498

    22. 4-fluorobenzoic Acid, 98%

    23. Fluorobenzoic Acid, P-

    24. Chembl316860

    25. Dtxsid9060023

    26. Zinc159828

    27. 4-fluorobenzoic Acid [mi]

    28. Act00989

    29. Nsc10321

    30. Stl141031

    31. Akos000118941

    32. Cs-w014393

    33. Ps-9056

    34. Ac-10259

    35. Sy001592

    36. Db-024083

    37. 4-fluorobenzoic Acid,purified By Sublimation

    38. Am20040510

    39. Bb 0221130

    40. F0112

    41. Ft-0650144

    42. C02371

    43. D70922

    44. A826862

    45. Ae-562/40177766

    46. 4-fluorobenzoic Acid, 99%, Purified By Sublimation

    47. Q-200470

    48. Q63390495

    49. Z57367354

    50. F2191-0062

    51. 1y6

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 140.11 g/mol
    Molecular Formula C7H5FO2
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass140.02735756 g/mol
    Monoisotopic Mass140.02735756 g/mol
    Topological Polar Surface Area37.3 Ų
    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