3,5-DINITROANILINE(618-87-1) MS
Product Name3,5-DINITROANILINE
CAS618-87-1
Molecular FormulaC6H5N3O4
Molecular Weight183.12
InChIInChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
InChIKey MPBZUKLDHPOCLS-UHFFFAOYSA-N
SmilesC1(N)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
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MassMS-NW-6504 3,5-dinitroaniline C6H5N3O4 (Mass of molecular ion: 183)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.5 18.0 6.6 27.0 1.3 28.0 5.4 30.0 13.9 37.0 2.1 38.0 4.9 39.0 3.2 40.0 2.3 41.0 13.6 42.0 1.1 44.0 17.0 46.0 1.1 50.0 2.1 51.0 3.7 52.0 15.6 53.0 2.6 54.0 1.3 61.0 3.0 62.0 8.9 63.0 30.0 64.0 80.3 65.0 8.5 66.0 2.3 67.0 2.5 68.0 1.6 70.0 1.5 74.0 1.5 75.0 1.2 76.0 1.4 78.0 3.2 79.0 6.0 89.0 2.8 90.0 8.7 91.0 26.8 92.0 2.4 95.0 5.2 107.0 16.7 108.0 1.3 123.0 1.7 125.0 1.2 137.0 13.8 138.0 1.0 153.0 1.2 167.0 1.6 183.0 100.0 184.0 8.0 185.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H5 N3 O4 0.033 g : 0.5 ml DMSO-d6 3,5-dinitroaniline 
Assign. Shift(ppm)
A 7.880 B 7.729 C 6.53
Hz ppm Int.3151.61 7.886 271 3149.54 7.881 498 3147.58 7.876 292 3089.97 7.732 1000 3087.89 7.727 938 2609.01 6.529 543
in DMSO-d6
KBr disc
nujol mull
