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    CAS 120511-84-4

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    CAS 120511-84-4
    Also known as: 120511-84-4, 3,5-bis(2-cyanoprop-2-yl)benzyl bromide, 5-bromomethyl anastrozole, Ois19a3u1g, 2,2'-(5-bromomethyl-1,3-phenylene)-di-(2-methylpropionitrile), 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
    Molecular Formula
    C15H17BrN2
    Molecular Weight
    305.21  g/mol
    InChI Key
    IHXHGCDOJLOZML-UHFFFAOYSA-N
    FDA UNII
    OIS19A3U1G
    1 2D Structure

    CAS 120511-84-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
    2.1.2 InChI
    InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
    2.1.3 InChI Key
    IHXHGCDOJLOZML-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    OIS19A3U1G
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 120511-84-4

    2. 3,5-bis(2-cyanoprop-2-yl)benzyl Bromide

    3. 5-bromomethyl Anastrozole

    4. Ois19a3u1g

    5. 2,2'-(5-bromomethyl-1,3-phenylene)-di-(2-methylpropionitrile)

    6. 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile

    7. 5-(bromomethyl)-a,a,a',a'-tetramethyl-1,3-benzenediacetonitrile

    8. 2,2-(5-(bromomethyl)benzene-1,3-diyl)bis(2-methylpropanenitrile)

    9. 2,2'-[5-(bromomethyl)-1,3-phenylene]bis(2-methylpropanenitrile)

    10. 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile

    11. Anastrozole Impurity D

    12. Anastrozole Impurity Iv

    13. Unii-ois19a3u1g

    14. 3,5-bis(1-cyano-1-methylethyl)benzyl Bromide

    15. Anastrozole Impurity C [ep]

    16. Amy197

    17. Schembl2258695

    18. 5-bromomethyl Anastrozole [usp]

    19. Dtxsid30468018

    20. Bcp08812

    21. Mfcd07782114

    22. Zinc21986320

    23. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)

    24. Akos015889686

    25. Ac-6804

    26. 3,5-bis(2-cyanoprop-2-yl)benzylbromide

    27. Ds-15010

    28. Db-049866

    29. Anastrozole Impurity C [ep Impurity]

    30. Cs-0179353

    31. Ft-0642941

    32. 11b844

    33. 3,5-bis-(1-cyano-1-methylethyl)benzylbromide

    34. F12198

    35. 3,5-bis(1-cyano-1-methylethyl) Benzyl Bromide

    36. 5-bromomethyl Anastrozole [usp Impurity]

    37. Q-100987

    38. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropionitrile)

    39. 5-(bromomethyl)-a,a,a,a-tetramethyl-1,3-benzenediacetonitrile

    40. 2,2'-[5-(bromomethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)

    41. 2,2-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

    42. 2,2\'-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

    43. 5-bromomethyl-alpha,alpha,alpha,alpha-tetramethyl-1,3-benzenediacetonitrile

    44. 2,2'-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile) (anastrozole Impurity)

    45. 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)-phenyl]-2-methylpropanenitrile

    46. Alpha , Alpha , Alpha ', Alpha '-tetramethyl-5-bromomethyl-1,3-benzenediacetonitrile

    47. Alpha,alpha,alpha',alpha'-tetramethyl-5-bromomethyl-1,3-benzene-diacetonitrile

    48. 5-(bromomethyl)-

    49. A Inverted Exclamation Mark,

    50. A Inverted Exclamation Mark,

    51. A Inverted Exclamation Mark,

    52. A Inverted Exclamation Mark-tetramethyl-1,3-benzenediacetonitrile

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 305.21 g/mol
    Molecular Formula C15H17BrN2
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass304.05751 g/mol
    Monoisotopic Mass304.05751 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity357
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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