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CAS 99-61-6
PharmaCompass
CAS 99-61-6
Also known as: 99-61-6, M-nitrobenzaldehyde, Benzaldehyde, 3-nitro-, 3-formylnitrobenzene, Meta-nitrobenzaldehyde, Benzaldehyde, m-nitro-
Molecular Formula
C7H5NO3
Molecular Weight
151.121  g/mol
InChI Key
ZETIVVHRRQLWFW-UHFFFAOYSA-N
FDA UNII
G4O92KO71Z

1 2D Structure

CAS 99-61-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-nitrobenzaldehyde
2.1.2 InChI
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
2.1.3 InChI Key
ZETIVVHRRQLWFW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
2.2 Other Identifiers
2.2.1 UNII
G4O92KO71Z
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 99-61-6

2. M-nitrobenzaldehyde

3. Benzaldehyde, 3-nitro-

4. 3-formylnitrobenzene

5. Meta-nitrobenzaldehyde

6. Benzaldehyde, M-nitro-

7. 5-nitrobenzaldehyde

8. 3-nitro-benzaldehyde

9. Ccris 1784

10. Nsc 5504

11. Einecs 202-772-6

12. Ai3-08906

13. Zetivvhrrqlwfw-uhfffaoysa-n

14. Mfcd00007249

15. Cu7250000[rtecs]

16. Unii-g4o92ko71z

17. M-nitro-benzaldehyde

18. 3-nitro Benzaldehyde

19. 3-nitro Benzaldenyde

20. 3-nitrobenzenealdehyde

21. Pubchem7772

22. Acmc-209sdf

23. (3-nitrophenyl)methanone

24. Ac1l1osa

25. Ac1q5ahl

26. Wln: Wnr Cvh

27. Nitrobenzaldehyde-3

28. 3-nitrobenzaldehyde, 99%

29. Dsstox_cid_29342

30. Dsstox_rid_83458

31. Dsstox_gsid_49383

32. Schembl54487

33. Ksc486q0r

34. Chembl238132

35. G4o92ko71z

36. Dtxsid8049383

37. Ctk3i6808

38. Timtec-bb Sbb040231

39. Nsc5504

40. Molport-000-871-208

41. Bb_sc-9047

42. Zinc163576

43. Act07098

44. Ks-00000ax9

45. Nsc-5504

46. Akos Bbs-00003197

47. Tox21_202955

48. Anw-41041

49. Bbl011958

50. Methyl, (3-nitrophenyl)oxo-

51. Sbb040231

52. Stk199270

53. Akos000118886

54. An-6840

55. As02844

56. Cs-w018126

57. Mcule-5361630624

58. Ps-3388

59. Rp17884

60. Rtr-032841

61. Tra0018774

62. Cas-99-61-6

63. Ncgc00260501-01

64. Ac-10904

65. Aj-16050

66. Ak-76706

67. Bc226099

68. Cj-02094

69. Kb-71012

70. Ls-25108

71. Or034080

72. Or382815

73. Sc-07555

74. Zb008008

75. 3-nitrobenzaldehyde, Reagentplus(r), 99%

76. Ab1002385

77. Db-024310

78. St2410820

79. Tr-032841

80. Ft-0616232

81. N0129

82. St50213383

83. 3-nitrobenzaldehyde, Technical, >=95% (gc)

84. M-5104

85. 100764-ep2277848a1

86. 100764-ep2284157a1

87. 100764-ep2301939a1

88. Ap-065/40233249

89. 3-nitrobenzaldehyde, Vetec(tm) Reagent Grade, 98%

90. I01-0444

91. W-100029

92. F1294-0141

93. Inchi=1/c7h5no3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5

94. Cyclohexane-1,2-diamine; 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-furan-2-olate; Platinum(2+)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 151.121 g/mol
Molecular Formula C7H5NO3
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass151.027 g/mol
Monoisotopic Mass151.027 g/mol
Topological Polar Surface Area62.9 A^2
Heavy Atom Count11
Formal Charge0
Complexity164
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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