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Overview of CAS 621-50-1

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4CH-014601
PharmaCompass
  • Chemistry
4CH-014601
Also known as: 621-50-1, 3-nitrophenylacetonitrile, 3-nitrobenzyl cyanide, M-nitrobenzyl cyanide, Benzeneacetonitrile, 3-nitro-, Acetonitrile, (m-nitrophenyl)-
Molecular Formula
C8H6N2O2
Molecular Weight
162.148  g/mol
InChI Key
WAVKEPUFQMUGBP-UHFFFAOYSA-N

1 2D Structure

4CH-014601

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(3-nitrophenyl)acetonitrile
2.1.2 InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
2.1.3 InChI Key
WAVKEPUFQMUGBP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 621-50-1

2. 3-nitrophenylacetonitrile

3. 3-nitrobenzyl Cyanide

4. M-nitrobenzyl Cyanide

5. Benzeneacetonitrile, 3-nitro-

6. Acetonitrile, (m-nitrophenyl)-

7. (3-nitrophenyl)acetonitrile

8. 3-nitrobenzeneacetonitrile

9. (m-nitrophenyl)acetonitrile

10. 3-nitrophenylaceonitrile

11. Einecs 210-689-1

12. Nsc 91037

13. Brn 1867862

14. Wavkepufqmugbp-uhfffaoysa-n

15. 3-nitrobenzylcyanide

16. 3-nitro-benzyl-cyanid

17. M-nitrophenylacetonitrile

18. 3-nitrobenzeneacetonitril

19. Ac1l1ywi

20. M-nitro-phenylacetonitrile

21. 3-nitrophenyl Acetonitrile

22. Acmc-1bei0

23. 3-nitro-phenyl Acetonitrile

24. 3-nitro-phenyl-acetonitrile

25. Nciopen2_001332

26. Benzeneacetonitrile,3-nitro-

27. Ksc614i2d

28. Schembl347820

29. (3-nitro-phenyl)-acetonitrile

30. (3-nitrophenyl)acetonitrile #

31. 3-nitrophenylacetonitrile, 99%

32. Ctk5b4421

33. Ks-00000mck

34. Dtxsid20211151

35. Molport-000-157-744

36. Act00903

37. Nsc91037

38. Zinc1586822

39. Ab4030

40. Anw-49127

41. Mfcd00041249

42. Nsc-91037

43. Akos000153479

44. Benzeneacetonitrile, 3-nitro- (9ci)

45. As01381

46. Cm13731

47. Cs-w004829

48. Rtr-021364

49. Aj-27596

50. Ak-76697

51. Am808231

52. An-46709

53. As-17559

54. Br-76697

55. Cj-05553

56. Cj-25323

57. Kb-32979

58. Ls-13298

59. Sc-13284

60. Ab0020012

61. Ab1007728

62. Db-054077

63. St2409304

64. Tr-021364

65. 4ch-014601

66. Bg01501094

67. Ft-0616258

68. V0703

69. S-1526

70. W-105040

71. I14-25710

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 162.148 g/mol
Molecular Formula C8H6N2O2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass162.043 g/mol
Monoisotopic Mass162.043 g/mol
Topological Polar Surface Area69.6 A^2
Heavy Atom Count12
Formal Charge0
Complexity213
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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