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    CAS 1443-80-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1443-80-7, 4'-cyanoacetophenone, Benzonitrile, 4-acetyl-, P-cyanoacetophenone, 4-cyanoacetophenone, P-acetylbenzonitrile
    Molecular Formula
    C9H7NO
    Molecular Weight
    145.16  g/mol
    InChI Key
    NLPHXWGWBKZSJC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-acetylbenzonitrile
    2.1.2 InChI
    InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
    2.1.3 InChI Key
    NLPHXWGWBKZSJC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC=C(C=C1)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1443-80-7

    2. 4'-cyanoacetophenone

    3. Benzonitrile, 4-acetyl-

    4. P-cyanoacetophenone

    5. 4-cyanoacetophenone

    6. P-acetylbenzonitrile

    7. 4-acetyl-benzonitrile

    8. Benzonitrile, P-acetyl-

    9. Mfcd00001825

    10. 4-cyanophenyl Methyl Ketone

    11. 4-acetylbenznitrile

    12. Paracyanoacetophenone

    13. Einecs 215-885-0

    14. Para-cyanoacetophenone

    15. 4-cyano Acetophenone

    16. 4-acetyl Benzonitrile

    17. 1-acetyl-4-benzonitrile

    18. P-cyanoacetophenone-[d4]

    19. 4-acetylbenzonitrile, 99%

    20. Schembl163209

    21. Chembl255115

    22. Dtxsid10162668

    23. Zinc167039

    24. Act08047

    25. Str03197

    26. Stk063185

    27. Akos000118782

    28. Am84403

    29. Cs-w001929

    30. Ac-26106

    31. Sy012989

    32. Db-011334

    33. Ft-0618294

    34. A21002

    35. Ae-562/40237167

    36. W-108156

    37. Q63398019

    38. F1905-7162

    39. 4'-cyanoacetophenonele;paracyanoacetophenone;benzonitrile,4-acetyl-

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 145.16 g/mol
    Molecular Formula C9H7NO
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass145.052763847 g/mol
    Monoisotopic Mass145.052763847 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity193
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1