2,4-Dinitroaniline(97-02-9) MS
Product Name2,4-Dinitroaniline
CAS97-02-9
Molecular FormulaC6H5N3O4
Molecular Weight183.12
InChIInChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
InChIKey LXQOQPGNCGEELI-UHFFFAOYSA-N
SmilesC1(N)=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
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MassMS-NW-0791 2,4-dinitroaniline C6H5N3O4 (Mass of molecular ion: 183)
Source Temperature: 160 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.2 28.0 9.6 30.0 4.5 32.0 1.7 37.0 1.7 38.0 3.5 39.0 5.9 40.0 2.6 41.0 6.9 44.0 1.7 50.0 2.3 51.0 4.4 52.0 25.0 53.0 3.8 54.0 1.2 61.0 2.4 62.0 6.7 63.0 14.6 64.0 16.4 65.0 5.7 66.0 3.8 67.0 1.6 74.0 1.0 75.0 1.2 76.0 1.9 77.0 1.5 78.0 3.7 79.0 9.0 80.0 1.8 89.0 2.9 90.0 6.5 91.0 42.2 92.0 6.3 93.0 2.5 95.0 1.6 106.0 1.5 107.0 12.8 108.0 1.0 137.0 8.0 153.0 17.5 154.0 1.3 167.0 2.5 183.0 100.0 184.0 7.7 185.0 1.1
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C6 H5 N3 O4 0.041 g : 0.5 ml DMSO-d6 2,4-dinitroaniline 
Assign. Shift(ppm)
A 8.773 B 8.36 C 8.143 D 7.117
Hz ppm Int.798.75 8.919 25 797.06 8.900 31 795.38 8.881 29 794.81 8.875 30 787.19 8.790 912 784.56 8.761 1000 748.44 8.357 768 735.63 8.214 510 733.00 8.185 455 726.19 8.109 558 723.56 8.080 524 646.81 7.223 30 641.69 7.165 986 632.31 7.061 809
DMSO-d6
KBr disc
nujol mull
