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CAS 1443-80-7
PharmaCompass
  • Chemistry
CAS 1443-80-7
Also known as: 4-acetylbenzonitrile, 1443-80-7, Benzonitrile, 4-acetyl-, P-cyanoacetophenone, 4-cyanoacetophenone, P-acetylbenzonitrile
Molecular Formula
C9H7NO
Molecular Weight
145.161  g/mol
InChI Key
NLPHXWGWBKZSJC-UHFFFAOYSA-N

1 2D Structure

CAS 1443-80-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-acetylbenzonitrile
2.1.2 InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
2.1.3 InChI Key
NLPHXWGWBKZSJC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 4-acetylbenzonitrile

2. 1443-80-7

3. Benzonitrile, 4-acetyl-

4. P-cyanoacetophenone

5. 4-cyanoacetophenone

6. P-acetylbenzonitrile

7. 4-acetyl-benzonitrile

8. Benzonitrile, P-acetyl-

9. Nlphxwgwbkzsjc-uhfffaoysa-n

10. Mfcd00001825

11. 4-acetylbenzonitrile (4'-cyanoacetophenone)

12. 4-acetylbenzenecarbonitrile

13. 4-acetylbenznitrile

14. Paracyanoacetophenone

15. Einecs 215-885-0

16. Para-cyanoacetophenone

17. 4-cyano Acetophenone

18. 4-acetyl Benzonitrile

19. Pubchem3305

20. 4/'-cyanoacetophenone

21. Ac1q1jns

22. Acmc-1c0sd

23. 4-cyanophenyl Methyl Ketone

24. Ac1l2l2d

25. Ac1q4rd3

26. 4-acetylbenzonitrile, 99%

27. Schembl163209

28. Chembl255115

29. Jsp002600

30. Ctk0h6244

31. Dtxsid10162668

32. Molport-000-146-866

33. Otava-bb 1902005

34. Bb_sc-6916

35. Zinc167039

36. Act08047

37. Ks-00000c2q

38. Str03197

39. Anw-20851

40. Bbl012225

41. Sbb063042

42. Stk063185

43. Akos000118782

44. Am84403

45. An-5117

46. As05151

47. Cs-w001929

48. Mcule-7273449131

49. Rtc-060624

50. Tra0015320

51. Vz28166

52. Ac-26106

53. Aj-16569

54. Ak-44531

55. Br-44531

56. Cj-02345

57. Kb-38380

58. Sc-76905

59. Sy012989

60. Zb008718

61. Ab0022316

62. Ab1002463

63. St2411051

64. Tc-060624

65. 4ch-013280

66. Bg00600482

67. Ft-0618294

68. St50823971

69. W3150

70. 4 Inverted Exclamation Marka-cyanoacetophenone

71. A21002

72. S-1355

73. Ae-562/40237167

74. I01-0173

75. W-108156

76. 4'-cyanoacetophenonele;paracyanoacetophenone;benzonitrile,4-acetyl-

77. Inchi=1/c9h7no/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5h,1h

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 145.161 g/mol
Molecular Formula C9H7NO
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass145.053 g/mol
Monoisotopic Mass145.053 g/mol
Topological Polar Surface Area40.9 A^2
Heavy Atom Count11
Formal Charge0
Complexity193
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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