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    CAS 42872-30-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 42872-30-0, 2-(3-benzoylphenyl)propanenitrile, 2-(m-benzoylphenyl)propionitrile, 24336 r.p., 3-benzoyl-alpha-methylbenzeneacetonitrile, 3-(1-cyanoethyl)benzophenone
    Molecular Formula
    C16H13NO
    Molecular Weight
    235.28  g/mol
    InChI Key
    RGYOCHMZSLUCNP-UHFFFAOYSA-N
    FDA UNII
    T1XT2245YV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3-benzoylphenyl)propanenitrile
    2.1.2 InChI
    InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
    2.1.3 InChI Key
    RGYOCHMZSLUCNP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    T1XT2245YV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 42872-30-0

    2. 2-(3-benzoylphenyl)propanenitrile

    3. 2-(m-benzoylphenyl)propionitrile

    4. 24336 R.p.

    5. 3-benzoyl-alpha-methylbenzeneacetonitrile

    6. 3-(1-cyanoethyl)benzophenone

    7. T1xt2245yv

    8. (2rs)-2-(3-benzoylphenyl)propanenitrile

    9. Benzeneacetonitrile, 3-benzoyl-.alpha.-methyl-

    10. Einecs 255-982-5

    11. Benzeneacetonitrile, 3-benzoyl-alpha-methyl-

    12. Brn 2844731

    13. Unii-t1xt2245yv

    14. Ketprofen Nitrile

    15. Ketoprofen Nitrile

    16. Ec 255-982-5

    17. Schembl687542

    18. 2-(3-benzoylphenyl)propanitrile

    19. Rgyochmzslucnp-uhfffaoysa-

    20. Dtxsid20962752

    21. Alpha-(m-benzoylphenyl)propionitrile

    22. Amy11415

    23. Ketoprofen Related Compound F

    24. 2-(3-benzoylphenyl)propanenitrile #

    25. 2-[3-(benzoyl)phenyl]propanenitrile

    26. Alpha-(m-benzoylphenyl)-propionitrile

    27. Mfcd00044435

    28. Akos015895867

    29. 3-benzoyl-alpha-methylphenylacetonitrile

    30. 2-(3-benzoylphenyl)propionitrile, 95%

    31. Ac-16248

    32. As-15423

    33. Db-050981

    34. Ketoprofen Impurity F [ep Impurity]

    35. B2939

    36. Cs-0154987

    37. Ft-0639810

    38. Ft-0654153

    39. D84188

    40. Ketoprofen Related Compound F [usp-rs]

    41. A826041

    42. 2-(3-benzoylphenyl)propionitrile, (+/-)-

    43. W-106256

    44. Q27289555

    45. 2-(3-benzoylphenyl)propanenitrile;2-(3-benzoylphenyl)propionitrile

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 235.28 g/mol
    Molecular Formula C16H13NO
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass235.099714038 g/mol
    Monoisotopic Mass235.099714038 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity334
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1