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CAS 15996-76-6
PharmaCompass
  • Chemistry
CAS 15996-76-6
Also known as: 15996-76-6, 4-cyanobenzylamine hcl, 4-cyanobenzylamine hydrochloride, 4-(aminomethyl)benzonitrile hcl, Sbb051423, 4-aminomethyl-benzonitrile hydrochloride
Molecular Formula
C8H9ClN2
Molecular Weight
168.624  g/mol
InChI Key
QREZLLYPLRPULF-UHFFFAOYSA-N

1 2D Structure

CAS 15996-76-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(aminomethyl)benzonitrile;hydrochloride
2.1.2 InChI
InChI=1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
2.1.3 InChI Key
QREZLLYPLRPULF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1CN)C#N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 15996-76-6

2. 4-cyanobenzylamine Hcl

3. 4-cyanobenzylamine Hydrochloride

4. 4-(aminomethyl)benzonitrile Hcl

5. Sbb051423

6. 4-aminomethyl-benzonitrile Hydrochloride

7. Benzonitrile, 4-(aminomethyl)-, Monohydrochloride

8. P-(aminomethyl)benzonitrile Hydrochloride

9. Pubchem2057

10. Acmc-209dkg

11. 4-aminomethylbenzonitrile Hcl

12. Ksc494o3r

13. Schembl154002

14. 4-aminomethylbenzonitrile Hcl;

15. P-cyanobenzylamine Hydrochloride

16. 4-(nh2ch2)phcn*hcl;

17. Ac1q3d70

18. P-cyanobenzylamine Hydrochloride;

19. Ctk3j4738

20. 4-cyanobenzylamine Hydrochloride;

21. Dtxsid90433101

22. Molport-000-150-228

23. Qrezllyplrpulf-uhfffaoysa-n

24. 4-cyano-benzyl Amine Hydrochloride

25. Acn-s003795

26. Act00198

27. P-cyanobenzylamine Hydrogen Chloride

28. Anw-21854

29. Ebd956157

30. Mfcd01861472

31. P-aminomethylbenzonitrile Hydrochloride

32. 4-aminomethylbenzonitrile Hydrochloride

33. Akos005258846

34. Ac-4566

35. Cs-w007809

36. Ebd3315216

37. Fr-2378

38. Rtr-006781

39. Tra0032349

40. 4-(aminomethyl)benzonitrilehydrochloride

41. 4-aminomethylbenzonitrile Hydrochloride;

42. Ks-000009h8

43. An-11840

44. Bc676381

45. Bp-13015

46. Br-33511

47. Kb-34766

48. Q231

49. Sc-01443

50. Sy007868

51. Ts-02287

52. 4-(aminomethyl)-benzonitrile Hydrochloride

53. 4-(aminomethyl)benzonitrile Hydrochloride;

54. Ab0017466

55. Tr-006781

56. Am20060522

57. Ft-0649364

58. St24032700

59. En300-66289

60. 4-(aminomethyl)benzonitrile Hydrochloride, 97%

61. M-2841

62. I01-5298

63. J-009659

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 168.624 g/mol
Molecular Formula C8H9ClN2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass168.045 g/mol
Monoisotopic Mass168.045 g/mol
Topological Polar Surface Area49.8 A^2
Heavy Atom Count11
Formal Charge0
Complexity137
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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