1,2,4-Trichloro-5-nitrobenzene(89-69-0) MS
Product Name1,2,4-Trichloro-5-nitrobenzene
CAS89-69-0
Molecular FormulaC6H2Cl3NO2
Molecular Weight226.44
InChIInChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKey IBRBMZRLVYKVRF-UHFFFAOYSA-N
SmilesC1(Cl)=CC([N+]([O-])=O)=C(Cl)C=C1Cl
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MassMS-NW-1276 1,2,4-trichloro-5-nitrobenzene C6H2Cl3NO2 (Mass of molecular ion: 225)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
28.0 6.1 30.0 95.8 35.0 1.9 36.0 4.8 37.0 15.2 38.0 4.0 46.0 2.2 47.0 3.8 48.0 1.9 49.0 6.3 50.0 7.2 51.0 1.0 54.0 1.7 60.0 4.2 61.0 9.9 62.0 6.9 63.0 1.0 71.0 2.8 71.5 1.1 72.0 8.7 73.0 26.1 74.0 60.5 75.0 5.0 83.0 6.0 84.0 24.9 85.0 5.4 86.0 9.2 87.0 2.8 88.0 1.7 94.0 2.0 95.0 1.3 96.0 3.0 97.0 10.4 98.0 2.4 99.0 3.3 107.0 11.5 108.0 37.1 109.0 49.9 110.0 15.4 111.0 15.3 112.0 1.2 118.0 3.8 119.0 5.0 120.0 2.8 121.0 3.1 131.0 1.4 132.0 1.8 133.0 1.2 134.0 1.1 143.0 70.1 144.0 38.2 145.0 46.0 146.0 24.1 147.0 8.4 148.0 4.0 158.0 1.3 160.0 2.6 162.0 1.5 167.0 90.8 168.0 5.2 169.0 87.0 170.0 4.9 171.0 28.5 172.0 1.6 173.0 3.2 178.0 1.5 179.0 85.4 180.0 7.0 181.0 81.1 182.0 6.0 183.0 26.4 184.0 1.8 185.0 2.8 195.0 39.9 196.0 2.7 197.0 37.8 198.0 2.6 199.0 12.4 201.0 1.4 209.0 3.3 211.0 3.2 213.0 1.2 225.0 100.0 226.0 7.4 227.0 94.9 228.0 6.8 229.0 30.9 230.0 2.2 231.0 3.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H2 Cl3 N O2 0.046 g : 0.5 ml CDCl3 1,2,4-trichloro-5-nitrobenzene 
Assign. Shift(ppm)
A 8.05 B 7.69
Hz ppm Int.725.00 8.096 62 724.38 8.089 74 720.81 8.049 942 715.50 7.990 149 715.13 7.985 134 714.56 7.979 112 713.81 7.971 95 713.31 7.965 79 712.19 7.953 67 710.50 7.934 55 693.06 7.739 60 692.44 7.732 58 692.00 7.727 57 688.50 7.688 1000 683.69 7.634 201 681.94 7.615 96 680.94 7.604 89 680.63 7.600 72 680.13 7.595 60
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
