CAS 552-89-6

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Also known as: 552-89-6, O-nitrobenzaldehyde, Benzaldehyde, 2-nitro-, Nitrobenzaldehyde, Benzaldehyde, o-nitro-, 2-nitro-benzaldehyde

Molecular Formula

C₇H₅NO₃

Molecular Weight

151.12 g/mol

InChI Key

CMWKITSNTDAEDT-UHFFFAOYSA-N

FDA UNII

48B18Q9B8E

1 2D Structure

CAS 552-89-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitrobenzaldehyde

2.1.2 InChI

InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H

2.1.3 InChI Key

CMWKITSNTDAEDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

48B18Q9B8E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. O-nitrobenzaldehyde

2. Ortho-nitrobenzaldehyde

2.3.2 Depositor-Supplied Synonyms

1. 552-89-6

2. O-nitrobenzaldehyde

3. Benzaldehyde, 2-nitro-

4. Nitrobenzaldehyde

5. Benzaldehyde, O-nitro-

6. 2-nitro-benzaldehyde

7. Nitro Benzaldehyde

8. 2-formylnitrobenzene

9. Mfcd00007132

10. Chebi:66927

11. 48b18q9b8e

12. Nsc-5713

13. Ortho-nitrobenzaldehyde

14. Ccris 2322

15. Nsc 5713

16. Einecs 209-025-3

17. Nitrobenzaldehye

18. Ai3-02415

19. O-nitrobenzaldehyd

20. 2-nitrobezaldehyde

21. 2-nitrobenzaldehvde

22. Orthonitrobenzaldehyde

23. 2-nitro Benzaldehyde

24. O-nitrobenz- Aldehyde

25. 2-formyl-3-nitrobenzene

26. Dsstox_cid_2060

27. Ec 209-025-3

28. 2-nitrobenzaldehyde, 98%

29. Schembl5654

30. Dsstox_rid_76476

31. Dsstox_gsid_22060

32. Nitrobenzaldehyde, 2-

33. Unii-48b18q9b8e

34. 2-nitrobenzaldehyde, 99.0%

35. Ccris-2322

36. Chembl166559

37. 1-formyl-2-nitrobenzene

38. Dtxsid0022060

39. Schembl18896991

40. Nsc5713

41. Zinc164601

42. 2-nitrobenzenecarboxaldehyde

43. Act07103

44. Str01350

45. Tox21_202929

46. Bbl023492

47. Cx1109

48. Stl185565

49. Akos000118969

50. Akos025395656

51. Am10680

52. Cs-w007454

53. Ps-5294

54. Ncgc00260475-01

55. Bp-10099

56. Cas-552-89-6

57. Sy001405

58. Db-024130

59. Ft-0613175

60. Ft-0649158

61. Ft-0672748

62. Ft-0687285

63. N0130

64. A830576

65. Ah-214/25003638

66. J-510168

67. Q1055849

68. F1294-0142

69. 2-(oxomethylene)-3,5-cyclohexadienylidenehydroxyoxylatoiminium

70. 2-nitrobenzaldehyde, For The Determination Of Methyl Ketones, >=99.0%

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₃
Molecular Weight	151.12 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	62.9
Heavy Atom Count	11
Formal Charge	0
Complexity	164
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