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    CAS 20099-89-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 20099-89-2, 4-cyanophenacyl bromide, 4-(bromoacetyl)benzonitrile, 2-bromo-4'-cyanoacetophenone, Benzonitrile, 4-(bromoacetyl)-, P-cyanophenacyl bromide
    Molecular Formula
    C9H6BrNO
    Molecular Weight
    224.05  g/mol
    InChI Key
    LJANCPRIUMHGJE-UHFFFAOYSA-N
    FDA UNII
    E6T2NP32GC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(2-bromoacetyl)benzonitrile
    2.1.2 InChI
    InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
    2.1.3 InChI Key
    LJANCPRIUMHGJE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)C(=O)CBr
    2.2 Other Identifiers
    2.2.1 UNII
    E6T2NP32GC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 20099-89-2

    2. 4-cyanophenacyl Bromide

    3. 4-(bromoacetyl)benzonitrile

    4. 2-bromo-4'-cyanoacetophenone

    5. Benzonitrile, 4-(bromoacetyl)-

    6. P-cyanophenacyl Bromide

    7. 4-(2-bromo-acetyl)-benzonitrile

    8. E6t2np32gc

    9. 2-bromo-4'-cyano Acetophenone

    10. Chembl1801622

    11. Benzonitrile, 4-(2-bromoacetyl)-

    12. Nsc-157569

    13. 4-cyanophenacyl Bromide 97%

    14. Mfcd00052931

    15. Nsc 157569

    16. P-bromoacetylbenzonitrile

    17. 4-bromoacetylbenzonitrile

    18. 4-cyano Phenacyl Bromide

    19. 4-bromoacetyl Benzonitrile

    20. 4-bromoacetyl-benzonitrile

    21. Unii-e6t2np32gc

    22. Schembl250688

    23. A-bromo-4'-cyano-acetophenone

    24. 4-(bromoacetyl)benzonitrile #

    25. 2-bromo-4'-cyano-acetophenone

    26. 4-(2-bromoacetyl)-benzonitrile

    27. The Intermideate Of Isavuconazole

    28. Dtxsid00173920

    29. Am835

    30. Zinc166064

    31. 2-bromo-1-(4-cyanophenyl)ethanone

    32. Act00938

    33. Bcp10300

    34. Cs-m3110

    35. Str07969

    36. Bdbm50347519

    37. Ck2151

    38. Nsc157569

    39. Stk279014

    40. 2-bromo-1-(4-cyanophenyl)-ethanone

    41. 2-bromo-4'-cyanoacetophenone, 96%

    42. 2-bromo-4-cyano Acetophenone

    43. 4-(2-bromoacetyl)benzonitrile-[d4]

    44. Akos000117765

    45. Upcmld0enat5695579:001

    46. Ac-31070

    47. Bp-13004

    48. Db-045087

    49. Ft-0611444

    50. En300-13898

    51. J-013010

    52. 2-bromo-4 Inverted Exclamation Marka-cyanoacetophenone

    53. F0001-0711

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 224.05 g/mol
    Molecular Formula C9H6BrNO
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass222.96328 g/mol
    Monoisotopic Mass222.96328 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity210
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1