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CAS 120511-84-4
PharmaCompass
CAS 120511-84-4
Also known as: 120511-84-4, 2,2'-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile), 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile, 5-bromomethyltetramethyl-1,3-benzenediacetonitrile, Sbb054914, 3,5-bis(2-cyanoprop-2-yl)benzylbromide
Molecular Formula
C15H17BrN2
Molecular Weight
305.219  g/mol
InChI Key
IHXHGCDOJLOZML-UHFFFAOYSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 120511-84-4

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

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

4. 5-bromomethyltetramethyl-1,3-benzenediacetonitrile

5. Sbb054914

6. 3,5-bis(2-cyanoprop-2-yl)benzylbromide

7. Ak-56336

8. 3,5-bis(1-cyano-1-methylethyl)benzyl Bromide

9. Q-100987

10. 5-(bromomethyl)-a,a,a',a'-tetramethyl-1,3-benzenediacetonitrile

11. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)

12. 2,2'-[5-(bromomethyl)-1,3-phenylene]bis(2-methylpropanenitrile)

13. 5-(bromomethyl)-a,a,a ,a -tetramethyl-1,3-benzenediacetonitrile

14. Zlchem 553

15. Anastrozole Impurity D

16. Pubchem14362

17. Schembl2258695

18. Ctk7c5027

19. Dtxsid30468018

20. Zlc0418

21. Ihxhgcdojlozml-uhfffaoysa-n

22. Molport-005-935-643

23. Ebd34617

24. An-692

25. Anw-46630

26. Cb-543

27. Mfcd07782114

28. Zinc21986320

29. 2,2'-(5-bromomethyl-1,3-phenylene)-di-(2-methylpropionitrile)

30. Akos015889686

31. Ac-6804

32. Vz29950

33. Aj-79433

34. Bc003853

35. Bc210093

36. Ds-15010

37. En001318

38. Or007984

39. Or096549

40. Sc-24466

41. Ab0012578

42. Ax8017763

43. Db-049866

44. Kb-179365

45. Rt-011362

46. St2403549

47. Ft-0642941

48. 11b844

49. 3,5-bis-(1-cyano-1-methylethyl)benzylbromide

50. 3,5-bis(1-cyano-1-methylethyl) Benzyl Bromide

51. C-19012

52. I01-2471

53. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropi

54. 2,2'-(5-bromomethyl-1,3-phenylene Di(2-methylpropiononitrile)

55. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropionitrile)

56. 3,5-bis (1-cyano-1-methylethyl) Bromomethyl Benezene

57. 5-(bromomethyl)-a,a,a,a-tetramethyl-1,3-benzenediacetonitrile

58. 2,2'-(5-bromomethyl-1,3-phenylene)-di(2-methylpropiononitrile)

59. 2,2-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

60. 2,2-(5-bromomethyl-1,3-phenylene Di(2-methylpropiononitrile))

61. 2-[5-(bromomethyl)-3-(1-cyano-isopropyl)phenyl]-2-methylpropanenitrile

62. 5-(bromomethyl)-

63. A1,

64. A1,

65. A3,

66. A3-tetramethyl-1,3-benzenediacetonitrile

67. 2,2 Inverted Exclamation Mark -(5-bromomethyl)-1,3-phenylene)-bis(methylpropionitrile)

68. 2-[3-(bromomethyl)-5-(1-cyano-1-methyl-ethyl)phenyl]-2-methyl-propanenitrile

69. 5-(bromomethyl)-alpha,alpha,alpha,alpha-tetramethyl-1,3-benzenediacetonitrile

70. 5-bromomethyl-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile

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

72. 2,2'-(5-bromomethyl-1,3-phenylene Di(2-methylpropiononitrile); 5-(bromomethyl)-a,a,a',a'-tetramethyl-1,3-benzenediacetonitrile

73. 5-(bromomethyl)-

74. A Inverted Exclamation Mark,

75. A Inverted Exclamation Mark,

76. A Inverted Exclamation Mark,

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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 305.219 g/mol
Molecular Formula C15H17BrN2
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass304.058 g/mol
Monoisotopic Mass304.058 g/mol
Topological Polar Surface Area47.6 A^2
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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