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    CAS 85-52-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 85-52-9, O-benzoylbenzoic acid, Benzoic acid, 2-benzoyl-, 2-carboxybenzophenone, Benzophenone-2-carboxylic acid, Benzoic acid, o-benzoyl-
    Molecular Formula
    C14H10O3
    Molecular Weight
    226.23  g/mol
    InChI Key
    FGTYTUFKXYPTML-UHFFFAOYSA-N
    FDA UNII
    1N20Y812XW
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-benzoylbenzoic acid
    2.1.2 InChI
    InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
    2.1.3 InChI Key
    FGTYTUFKXYPTML-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    1N20Y812XW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 85-52-9

    2. O-benzoylbenzoic Acid

    3. Benzoic Acid, 2-benzoyl-

    4. 2-carboxybenzophenone

    5. Benzophenone-2-carboxylic Acid

    6. Benzoic Acid, O-benzoyl-

    7. O-carboxybenzophenone

    8. Benzophenone-2-carbonic Acid

    9. 2-benzoquinonecarboxylic Acid

    10. Ortho-benzoylbenzoic Acid

    11. Benzoylbenzoic Acid

    12. 2-(phenylcarbonyl)benzoic Acid

    13. 2-benzoyl-benzoic Acid

    14. Nsc 6646

    15. O-benzoyl Benzoic Acid

    16. Mfcd00002472

    17. Chembl196812

    18. 1n20y812xw

    19. Nsc-6646

    20. Skp 10a

    21. Hsdb 5249

    22. Einecs 201-612-2

    23. Brn 1107841

    24. Unii-1n20y812xw

    25. Ai3-15222

    26. Benzoylbenzoesaure

    27. 1-carboxy-2-phenylcarbonylbenzene

    28. Benzoyl Benzoic Acid

    29. O-benzoyl-benzoic Acid

    30. 0-benzoyl Benzoic Acid

    31. 2-benzoyl Benzoic Acid

    32. (pr)-2-benzoylbenzoic Acid

    33. (ps)-2-benzoylbenzoic Acid

    34. Oprea1_391180

    35. Schembl76332

    36. 27458-06-6

    37. 4-10-00-02977 (beilstein Handbook Reference)

    38. 2-benzoylbenzoic Acid, 98%

    39. Iflab1_004537

    40. Dtxsid6058924

    41. Nsc6646

    42. Hms1424o05

    43. Zinc157193

    44. Str03489

    45. Bbl007937

    46. Bdbm50174202

    47. Stk387490

    48. Akos000118995

    49. Ac-2859

    50. Ccg-202854

    51. Idi1_010292

    52. 2-benzoquinonecarboxylic Acid [hsdb]

    53. B0103

    54. Bb 0220554

    55. Cs-0070866

    56. Eu-0033235

    57. Ft-0611294

    58. E80960

    59. Ag-205/01795007

    60. Sr-01000596918

    61. Q-200252

    62. Sr-01000596918-1

    63. Q27252633

    64. F0902-7613

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 226.23 g/mol
    Molecular Formula C14H10O3
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass226.062994177 g/mol
    Monoisotopic Mass226.062994177 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity292
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1