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CAS 100-48-1
PharmaCompass
  • Chemistry
CAS 100-48-1
Also known as: 4-cyanopyridine, Isonicotinonitrile, 100-48-1, Pyridine-4-carbonitrile, Isonicotinic acid nitrile, 4-pyridinenitrile
Molecular Formula
C6H4N2
Molecular Weight
104.112  g/mol
InChI Key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
FDA UNII
BY3226D010

1 2D Structure

CAS 100-48-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
pyridine-4-carbonitrile
2.1.2 InChI
InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
2.1.3 InChI Key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CN=CC=C1C#N
2.2 Other Identifiers
2.2.1 UNII
BY3226D010
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4-cyanopyridine

2. Isonicotinonitrile

3. 100-48-1

4. Pyridine-4-carbonitrile

5. Isonicotinic Acid Nitrile

6. 4-pyridinenitrile

7. 4-cyano Pyridine

8. .gamma.-cyanopyridine

9. Gphqhtomrsgbnz-uhfffaoysa-n

10. Gamma-cyanopyridine

11. P-cyanopyridine

12. Unii-by3226d010

13. Einecs 202-856-2

14. Nsc 60681

15. Pubchem11155

16. Ai3-19232

17. Ac1l1owy

18. Ac1q4rim

19. Acmc-1bo6d

20. Dsstox_cid_21528

21. Dsstox_rid_79767

22. Dsstox_gsid_41528

23. 4-pyridinecarbonitrile, 98%

24. Schembl151611

25. Ac1q4r48

26. Chembl504918

27. Jsp000123

28. Dtxsid9041528

29. Ctk0h5296

30. Gphqhtomrsgbnz-uhfffaoysa-

31. 4-cyanopyridine, 97% 100g

32. Molport-000-872-119

33. Bb_sc-7019

34. Zinc331641

35. Act01368

36. Ks-000002pd

37. Nsc60681

38. Tox21_300741

39. Anw-14295

40. Bbl012855

41. Mfcd00006417

42. Nsc-60681

43. Sbb008923

44. Stk870425

45. Akos000119008

46. Am81279

47. By3226d010

48. Mcule-4377487578

49. Rp17887

50. Rtc-010058

51. Tra0049705

52. Tra0086993

53. Fampridine Impurity 2 (4-cyanopyridine)

54. Ncgc00248155-01

55. Ncgc00254647-01

56. Aj-19440

57. Ak-76782

58. Cas-100-48-1

59. Cj-02794

60. Ds-16750

61. H325

62. Kb-38411

63. Sc-16376

64. Zb010568

65. 4-cyanopyridine; Isonicotinic Acid Nitrile

66. Ab1001189

67. Db-016063

68. St2413149

69. Tl8006997

70. Ft-0618310

71. St50214600

72. T7255

73. A16206

74. C02234

75. 4-pyridinecarbonitrile, Purum, >=96.0% (gc)

76. Ac-907/25014099

77. Q-200465

78. Z57899720

79. F0001-0018

80. Inchi=1/c6h4n2/c7-5-6-1-3-8-4-2-6/h1-4h

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 104.112 g/mol
Molecular Formula C6H4N2
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass104.037 g/mol
Monoisotopic Mass104.037 g/mol
Topological Polar Surface Area36.7 A^2
Heavy Atom Count8
Formal Charge0
Complexity105
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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