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CAS-99-55-8

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Also known as: 99-55-8, 2-amino-4-nitrotoluene, 5-nitro-o-toluidine, 2-methyl-5-nitrobenzenamine, Fast scarlet g, Pnot

Molecular Formula

C₇H₈N₂O₂

Molecular Weight

152.15 g/mol

InChI Key

DSBIJCMXAIKKKI-UHFFFAOYSA-N

FDA UNII

433MYH2DWM

1 2D Structure

CAS 99-55-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-5-nitroaniline

2.1.2 InChI

InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3

2.1.3 InChI Key

DSBIJCMXAIKKKI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])N

2.2 Other Identifiers

2.2.1 UNII

433MYH2DWM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-nitro-2-toluidine

2. 5-nitro-2-toluidine Monohydrochloride

3. 5-nitro-2-toluidine Sulfate

4. 5-nitro-ortho-toluidine

2.3.2 Depositor-Supplied Synonyms

1. 99-55-8

2. 2-amino-4-nitrotoluene

3. 5-nitro-o-toluidine

4. 2-methyl-5-nitrobenzenamine

5. Fast Scarlet G

6. Pnot

7. Scarlet G Base

8. 4-nitro-2-aminotoluene

9. Devol Scarlet B

10. 3-nitro-6-methylaniline

11. Fast Scarlet G Base

12. Benzenamine, 2-methyl-5-nitro-

13. 5-nitro-2-toluidine

14. Diabase Scarlet G

15. Scarlet Base Nsp

16. Fast Red Sg Base

17. O-toluidine, 5-nitro-

18. Fast Scarlet Base G

19. 6-methyl-3-nitroaniline

20. 1-amino-2-methyl-5-nitrobenzene

21. Fast Scarlet Base J

22. Fast Scarlet J Salt

23. Fast Scarlet T Base

24. Lake Scarlet G Base

25. Daito Scarlet Base G

26. Devol Scarlet G Salt

27. Diazo Fast Scarlet G

28. Azofix Scarlet G Salt

29. Fast Scarlet Gc Base

30. Scarlet Base Ciba Ii

31. Scarlet Base Irga Ii

32. Kayaku Scarlet G Base

33. Mitsui Scarlet G Base

34. Azogene Fast Scarlet G

35. Lithosol Orange R Base

36. Symulon Scarlet G Base

37. C.i. Azoic Diazo Component 12

38. Amarthol Fast Scarlet G Base

39. Hiltonil Fast Scarlet G Base

40. 2-methyl-5-nitro-benzeneamine

41. Naphthanil Scarlet G Base

42. Fast Scarlet G Salt

43. Naphtoelan Fast Scarlet G Base

44. Sugai Fast Scarlet G Base

45. Azoene Fast Scarlet Gc Base

46. Azoene Fast Scarlet Gc Salt

47. Amarthol Fast Scarlet G Salt

48. Dainichi Fast Scarlet G Base

49. Hiltonil Fast Scarlet G Salt

50. 5-nitro-2-methylaniline

51. Hiltonil Fast Scarlet Gc Base

52. Naphtoelan Fast Scarlet G Salt

53. 5-nitro-ortho-toluidine

54. Fast Scarlet M4nt Base

55. Rcra Waste Number U181

56. Azoic Diazo Component 12

57. Nci-c01843

58. C.i. 37105

59. Ci 37105

60. O-amino-p-nitrotoluene

61. 433myh2dwm

62. Azoic Diazo Component 12, Base

63. Dtxsid4020959

64. Chebi:66891

65. Nsc-8947

66. Mfcd00007741

67. Dtxcid60959

68. 2-methyl-5-nitro Aniline

69. Cas-99-55-8

70. Smr000343278

71. Ccris 483

72. Ci Azoic Diazo Component 12

73. Hsdb 4144

74. Fast Scarlet Mn4t Base

75. Nsc 8947

76. Einecs 202-765-8

77. Rcra Waste No. U181

78. Unii-433myh2dwm

79. 2-methyl-5-nitrophenylamine

80. Brn 0879021

81. Ai3-01557

82. Conazoic Diazo Ab

83. Amino-nitro-toluene

84. C.i. Azoic Diazo Component No. 12

85. 3-nitro-6-methylanilin

86. 2-methyl,5-nitroaniline

87. 2-amino-4-nitro Toluene

88. 2-amino-4-nitro-toluene

89. 2-methyl-5-nitro-aniline

90. 2-methyl-5-nitroaniline-

91. Fast Scarlet M 4nt Base

92. Ec 202-765-8

93. Wln: Zr B1 Enw

94. Schembl2313

95. Azoene Fast Scarlet G Salt

96. 4-12-00-01807 (beilstein Handbook Reference)

97. Mls000517118

98. Mls002152874

99. 2-methyl-5-nitro-phenylamine

100. (2-methyl-5-nitrophenyl)amine

101. Chembl324642

102. 2-methyl-5-nitroaniline, 95%

103. 2-methyl-5-nitroaniline, 98%

104. 4-nitro-2-amino-1-methylbenzene

105. Nsc8947

106. 1-methyl-2-amino-4-nitrobenzene

107. 2-methyl-5-nitroaniline, 98+%

108. Hms2679n16

109. Bcp24941

110. Cs-m3392

111. Str03005

112. 5-nitro-o-toluidine [hsdb]

113. Tox21_201945

114. Tox21_300134

115. Stl163886

116. Akos000119136

117. Sb10516

118. 5-nitro-ortho-toluidine [iarc]

119. 5-nitro-o-toluidine, Analytical Standard

120. Ncgc00091592-01

121. Ncgc00091592-02

122. Ncgc00091592-03

123. Ncgc00091592-04

124. Ncgc00254217-01

125. Ncgc00259494-01

126. Db-030868

127. 2-methyl-5-nitroaniline, Analytical Standard

128. Am20060769

129. Ft-0620718

130. Ft-0620719

131. N0115

132. En300-17407

133. D77508

134. Ah-034/32850060

135. Q-100917

136. 2-amino-4-nitrotoluene 10 Microg/ml In Acetonitrile

137. 2-amino-4-nitrotoluene 100 Microg/ml In Acetonitrile

138. Q27135494

139. Z56926522

140. F2190-0478

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₈N₂O₂
Molecular Weight	152.15 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.8
Heavy Atom Count	11
Formal Charge	0
Complexity	155
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

5-Nitro-ortho-toluidine was identified as a product of the microbial transformation by Mucrosporium sp. of 2,4-dinitrotoluene, a compound common in water discharges and effluents from ammunition plants, ammunition loading facilities and sites for the destruction of stockpiled weapons ... . 5-Nitro-ortho-toluidine was identified as an intermediate in the anaerobic biotransformation of 2,4-dinitrotoluene added to a sample of municipal activated sludge ... . 5-Nitro-ortho-toluidine is formed enzymatically from 2,4-dinitrotoluene by liver and lung microsomal fractions from mice ... by liver microsomal and cytosolic fractions from rats ... and by intestinal microorganisms from rats and mice ... . 5-Nitro-ortho-toluidine and its N-acetyl derivative were identified as minor metabolites of 2,4-(14)C-dinitrotoluene when this compound was administered orally to male and female Fischer 344 rats at doses of 35, 63 or 100 mg/kg bw ... . Human intestinal microflora catalyse the reductive metabolism of 2,4-dinitrotoluene to 5-nitro-ortho-toluidine and 4-amino-2-nitrotoluene via nitroso intermediates ... .

IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. 48:171 (1991)

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