CAS 120511-84-4

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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

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 Formula	C₁₅H₁₇BrN₂
Molecular Weight	305.21 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	304.05751 g/mol
Monoisotopic Mass	304.05751 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	357
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1