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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

CAS 120511-84-4
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

BUILDING BLOCK

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