2-Chloro-4,6-dinitroaniline(3531-19-9) IR2
Product Name2-Chloro-4,6-dinitroaniline
CAS3531-19-9
Molecular FormulaC6H4ClN3O4
Molecular Weight217.57
InChIInChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey LHRIICYSGQGXSX-UHFFFAOYSA-N
SmilesC1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Cl
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MassMS-NW-1646 2-chloro-4,6-dinitroaniline C6H4ClN3O4 (Mass of molecular ion: 217)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.4 27.0 1.0 28.0 6.5 30.0 14.6 37.0 4.2 38.0 4.8 39.0 6.8 40.0 1.0 41.0 2.7 44.0 4.1 44.5 1.4 46.0 1.1 49.0 2.1 50.0 4.7 51.0 5.5 52.0 25.3 53.0 3.7 60.0 1.3 61.0 10.0 62.0 21.2 63.0 24.6 64.0 5.5 65.0 10.4 66.0 1.5 68.0 1.3 69.0 1.2 72.0 1.2 73.0 5.1 74.0 3.7 75.0 5.3 76.0 6.4 77.0 2.6 78.0 23.6 79.0 1.9 85.0 1.6 86.0 3.6 87.0 2.2 88.0 5.9 89.0 13.2 90.0 37.4 91.0 4.0 94.0 2.2 96.0 1.3 97.0 5.1 98.0 14.0 99.0 3.4 100.0 6.6 101.0 1.8 106.0 1.2 112.0 1.6 113.0 8.1 114.0 1.7 115.0 2.6 119.0 2.3 123.0 1.2 124.0 4.6 125.0 56.1 126.0 7.8 127.0 18.2 128.0 2.2 129.0 4.2 131.0 1.3 140.0 1.3 141.0 19.6 142.0 1.9 143.0 6.3 171.0 10.8 173.0 3.5 187.0 32.5 188.0 2.5 189.0 10.8 201.0 2.3 217.0 100.0 218.0 8.2 219.0 32.8 220.0 2.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H4 Cl N3 O4 0.038 g : 0.5 ml DMSO-d6 2-chloro-4,6-dinitroaniline 
Assign. Shift(ppm)
A 8.770 B 8.429 C 8.27
Hz ppm Int.3506.47 8.774 979 3503.78 8.768 1000 3497.44 8.752 23 3370.12 8.433 968 3367.55 8.427 926 3360.84 8.410 30 3360.11 8.408 29 3358.52 8.404 23 3358.03 8.403 23 3357.67 8.402 22 3305.66 8.272 203
in DMSO-d6
KBr disc
nujol mull
