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    CAS-93-97-0

    PharmaCompass
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    2D Structure
    Also known as: 93-97-0, Benzoyl benzoate, Benzoic acid, anhydride, Benzoyl anhydride, Benzoic acid anhydride, Benzoylbenzoate
    Molecular Formula
    C14H10O3
    Molecular Weight
    226.23  g/mol
    InChI Key
    CHIHQLCVLOXUJW-UHFFFAOYSA-N
    FDA UNII
    9K7X34FOV2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzoyl benzoate
    2.1.2 InChI
    InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
    2.1.3 InChI Key
    CHIHQLCVLOXUJW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    9K7X34FOV2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 93-97-0

    2. Benzoyl Benzoate

    3. Benzoic Acid, Anhydride

    4. Benzoyl Anhydride

    5. Benzoic Acid Anhydride

    6. Benzoylbenzoate

    7. Phenyl Anhydride

    8. Benzoesaeureanhydrid

    9. 9k7x34fov2

    10. Benzoic Acid, 1,1'-anhydride

    11. Chebi:38815

    12. Mfcd00003073

    13. Nsc-37116

    14. Phenylcarbonyl Benzoate

    15. Einecs 202-291-1

    16. Nsc 37116

    17. Unii-9k7x34fov2

    18. Ai3-03698

    19. Phenyl Anhydride #

    20. Bz2o

    21. Bis(phenylcarbonyl)ether

    22. (phco)2o

    23. Dsstox_cid_9122

    24. Benzoic Anhydride, >=95%

    25. Dsstox_rid_78674

    26. Dsstox_gsid_29122

    27. Schembl52413

    28. Benzoic Anhydride [mi]

    29. Chembl3185530

    30. Dtxsid1029122

    31. Nsc37116

    32. Tox21_200829

    33. Am1224

    34. Stl445520

    35. Zinc59331140

    36. Akos000121027

    37. Cas-93-97-0

    38. Ncgc00248845-01

    39. Ncgc00258383-01

    40. Bs-18261

    41. B0078

    42. Cs-0017826

    43. Ft-0622704

    44. D72527

    45. Benzoic Anhydride, Vetec(tm) Reagent Grade, 89%

    46. J-519756

    47. Q11567424

    48. F0898-0250

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 226.23 g/mol
    Molecular Formula C14H10O3
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass226.062994177 g/mol
    Monoisotopic Mass226.062994177 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity245
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1