CAS 121-89-1

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Also known as: 121-89-1, 3-nitroacetophenone, M-nitroacetophenone, 1-(3-nitrophenyl)ethanone, Ethanone, 1-(3-nitrophenyl)-, M-acetylnitrobenzene

Molecular Formula

C₈H₇NO₃

Molecular Weight

165.15 g/mol

InChI Key

ARKIFHPFTHVKDT-UHFFFAOYSA-N

FDA UNII

SU4B5T763F

1 2D Structure

CAS 121-89-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-nitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3

2.1.3 InChI Key

ARKIFHPFTHVKDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

SU4B5T763F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 121-89-1

2. 3-nitroacetophenone

3. M-nitroacetophenone

4. 1-(3-nitrophenyl)ethanone

5. Ethanone, 1-(3-nitrophenyl)-

6. M-acetylnitrobenzene

7. Acetophenone, 3'-nitro-

8. Methyl 3-nitrophenyl Ketone

9. Usaf Ma-1

10. (3-nitrophenyl) Methyl Ketone

11. 3-nitroacetofenon

12. 3-nitro Acetophenone

13. Nsc 5511

14. 1-(3-nitrophenyl)ethan-1-one

15. Mfcd00007259

16. 1-(3-nitrophenyl)-ethanone

17. Su4b5t763f

18. Nsc-5511

19. 3'-nitroacetophenone;3'-nitroacetophenone

20. 1-{3-nitrophenyl}ethanone

21. 3-nitroacetofenon [czech]

22. Ccris 2330

23. Hsdb 2710

24. 1-acetyl-3-nitrobenzene

25. Einecs 204-504-3

26. Unii-su4b5t763f

27. Ai3-02242

28. 3''-nitroacetophenone

29. 3'-nitro-acetophenone

30. Dsstox_cid_5722

31. 3 Inverted Exclamation Mark -nitroacetophenone

32. Wln: Wnr Cv1

33. (3-nitrophenyl)methylketone

34. Cambridge Id 5102515

35. Dsstox_rid_77891

36. Meta-nitroacetophenone

37. Dsstox_gsid_25722

38. Schembl54610

39. Mls002415744

40. 1-(3-nitrophenyl)ethanone #

41. Schembl2617114

42. Chembl1327526

43. Dtxsid1025722

44. Nsc5511

45. Hms3039o12

46. M-nitroacetophenone [hsdb]

47. Zinc148003

48. Amy40202

49. Str00971

50. Tox21_200737

51. Stl183285

52. Akos000119652

53. Cs-w020548

54. Ncgc00091314-01

55. Ncgc00091314-02

56. Ncgc00258291-01

57. Ac-25903

58. Cas-121-89-1

59. Smr001370908

60. Sy001185

61. Db-041636

62. 3'-nitroacetophenone, Reagentplus(r), 99%

63. Ft-0616229

64. N0109

65. 3'-nitroacetophenone, Purum, >=98.0% (gc)

66. D70891

67. A804807

68. Aq-917/40187877

69. W-108447

70. 3'-nitroacetophenone, Vetec(tm) Reagent Grade, 98%

71. Q27289401

72. Z57127467

73. F3098-5170

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₃
Molecular Weight	165.15 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	165.042593085 g/mol
Monoisotopic Mass	165.042593085 g/mol
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	197
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