CAS 17201-43-3

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Also known as: 17201-43-3, 4-(bromomethyl)benzonitrile, P-cyanobenzyl bromide, Benzonitrile, 4-(bromomethyl)-, Alpha-bromo-p-tolunitrile, 4-bromomethylbenzonitrile

Molecular Formula

C₈H₆BrN

Molecular Weight

196.04 g/mol

InChI Key

UMLFTCYAQPPZER-UHFFFAOYSA-N

FDA UNII

RV332B84ZG

1 2D Structure

CAS 17201-43-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(bromomethyl)benzonitrile

2.1.2 InChI

InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

2.1.3 InChI Key

UMLFTCYAQPPZER-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CBr)C#N

2.2 Other Identifiers

2.2.1 UNII

RV332B84ZG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 17201-43-3

2. 4-(bromomethyl)benzonitrile

3. P-cyanobenzyl Bromide

4. Benzonitrile, 4-(bromomethyl)-

5. Alpha-bromo-p-tolunitrile

6. 4-bromomethylbenzonitrile

7. Alpha-bromo-p-toluonitrile

8. 4-bromomethyl-benzonitrile

9. P-(bromomethyl)benzonitrile

10. Benzonitrile, P-(bromomethyl)-

11. .alpha.-bromo-p-tolunitrile

12. 4-cyanobenzylbromide

13. P-tolunitrile, .alpha.-bromo-

14. Nsc 95792

15. Rv332b84zg

16. P-toluonitrile, .alpha.-bromo-

17. Nsc-95792

18. 4-cyano Benzyl Bromide

19. 4cnbb

20. A-bromo-p-toluonitrile

21. Mfcd00001829

22. P-tolunitrile, Alpha-bromo-

23. A-bromo-p-tolunitrile

24. P-toluonitrile, Alpha-bromo-

25. Akos Bc-3028

26. 1-(bromomethyl)-4-cyanobenzene

27. P-(bromomethyl)benzonitrile;p-tolunitrile, Alpha-bromo-;p-toluonitrile, Alpha-bromo-

28. P-cyanobenzylbromide

29. Einecs 241-246-0

30. 4-cyano Benzylbromide

31. 4-cyano-benzylbromide

32. 4-cyanobenzyl-bromide

33. A-bromo P-tolunitrile

34. P-cyano-benzyl Bromide

35. 4-cyano-benzyl Bromide

36. Para-cyanobenzyl Bromide

37. Alpha-bromo-4-tolunitrile

38. 4-bromomethyl Benzonitrile

39. Alpha-bromo-p-cyanotoluene

40. Schembl531

41. Alpha-bromo-4-toluonitrile

42. Nciopen2_001738

43. Unii-rv332b84zg

44. 1-bromomethyl-4-cyanobenzene

45. 4-(bromo-methyl)benzonitrile

46. 4-(bromomethyl)-benzonitrile

47. (4-cyanophenyl)methyl Bromide

48. 4-(bromo-methyl)-benzonitrile

49. Ambz0157

50. Dtxsid40864744

51. 4-(bromomethyl)benzonitrile, 99%

52. Act01163

53. Albb-012220

54. Bcp22608

55. Nsc95792

56. Zinc1621442

57. Stl168878

58. Akos000268730

59. Ac-8256

60. Cs-w001931

61. Gs-3163

62. Bp-21342

63. Db-016181

64. Am20060010

65. Bb 0259257

66. C1398

67. Ft-0622123

68. 01c433

69. 10.14272/umlftcyaqppzer-uhfffaoysa-n

70. A25002

71. A905245

72. Doi:10.14272/umlftcyaqppzer-uhfffaoysa-n.1

73. Q-200404

74. 4-(bromomethyl)benzonitrile, Purum, >=95.0% (hplc)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrN
Molecular Weight	196.04 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	194.96836 g/mol
Monoisotopic Mass	194.96836 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	139
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