2-CHLORO-5-NITRO-1,4-PHENYLENEDIAMINE(26196-45-2) IR1
Product Name2-CHLORO-5-NITRO-1,4-PHENYLENEDIAMINE
CAS26196-45-2
Molecular FormulaC6H6ClN3O2
Molecular Weight187.58
InChIInChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
InChIKey VUNAQOGRLGNALG-UHFFFAOYSA-N
SmilesC1(N)=CC([N+]([O-])=O)=C(N)C=C1Cl
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MassMS-IW-9557 2-chloro-5-nitro-p-phenylenediamine C6H6ClN3O2 (Mass of molecular ion: 187)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.8 27.0 1.7 28.0 11.0 30.0 1.9 36.0 1.6 37.0 1.0 38.0 2.0 39.0 2.4 40.0 2.2 41.0 1.6 42.0 1.8 43.0 1.1 50.0 2.7 51.0 9.9 52.0 23.5 52.5 2.2 53.0 13.2 54.0 4.7 55.0 1.6 61.0 1.6 62.0 2.8 63.0 2.1 64.0 1.9 65.0 2.1 66.0 2.2 67.0 1.8 70.0 5.3 70.5 7.0 71.0 2.2 71.5 2.3 73.0 1.1 75.0 1.9 76.0 5.1 77.0 3.5 78.0 27.9 79.0 8.7 80.0 1.2 86.0 1.4 87.0 5.7 88.0 2.8 89.0 2.9 90.0 1.5 93.0 2.0 93.5 2.5 94.0 1.4 97.0 1.5 105.0 18.5 106.0 14.1 107.0 1.4 112.0 2.0 113.0 7.9 114.0 35.0 115.0 5.2 116.0 11.2 117.0 1.0 118.0 2.8 124.0 2.5 126.0 1.8 128.0 1.0 129.0 6.6 131.0 2.2 139.0 3.5 140.0 8.2 141.0 99.0 142.0 10.3 143.0 31.6 144.0 2.4 153.0 7.9 155.0 2.9 157.0 1.3 158.0 1.5 170.0 4.7 171.0 1.4 172.0 1.9 186.0 1.5 187.0 100.0 188.0 8.7 189.0 32.4 190.0 2.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 Cl N3 O2 0.026 g : 0.5 ml DMSO-d6 2-chloro-5-nitro-p-phenylenediamine 
Assign. Shift(ppm)
A 7.448 B 7.067 C *1 6.89 D *1 5.03
Hz ppm Int.2985.96 7.472 21 2977.05 7.450 981 2824.46 7.068 1000 2820.92 7.059 22 2820.43 7.058 21 2751.71 6.886 552 2741.94 6.861 33 2741.46 6.860 31 2741.09 6.859 31 2023.19 5.063 35 2009.89 5.030 510
in DMSO-d6
KBr disc
nujol mull
