2,6-DICHLORO-3-NITROTOLUENE(29682-46-0) MS
Product Name2,6-DICHLORO-3-NITROTOLUENE
CAS29682-46-0
Molecular FormulaC7H5Cl2NO2
Molecular Weight206.03
InChIInChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey WBNZUUIFTPNYRN-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C([N+]([O-])=O)C(Cl)=C1C
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MassMS-IW-3628 2,6-dichloro-3-nitrotoluene C7H5Cl2NO2 (Mass of molecular ion: 205)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 1.5 28.0 5.1 30.0 21.7 36.0 4.1 37.0 5.0 38.0 6.1 39.0 16.5 43.0 4.3 43.5 1.2 44.0 1.9 46.0 1.1 47.0 1.4 49.0 5.0 50.0 10.9 51.0 14.0 52.0 1.6 60.0 2.3 61.0 11.3 62.0 24.0 63.0 49.6 64.0 6.2 72.0 4.1 73.0 32.3 74.0 9.8 75.0 21.7 76.0 3.5 77.0 7.7 78.0 1.2 83.0 2.0 84.0 4.6 85.0 10.1 86.0 12.0 87.0 17.2 88.0 6.4 89.0 49.8 90.0 4.2 96.0 3.1 97.0 18.2 98.0 2.6 99.0 21.0 100.0 1.6 101.0 5.1 102.0 1.9 105.0 1.7 107.0 3.4 108.0 1.2 109.0 5.0 111.0 63.4 112.0 21.8 113.0 21.1 114.0 7.2 121.0 1.2 123.0 75.1 124.0 34.9 125.0 26.9 126.0 11.4 133.0 16.1 134.0 1.0 135.0 10.2 137.0 1.8 139.0 3.1 140.0 2.8 141.0 1.2 142.0 1.0 147.0 33.2 148.0 2.6 149.0 21.6 150.0 1.5 151.0 3.6 157.0 1.0 158.0 3.3 159.0 59.0 160.0 6.7 161.0 37.7 162.0 3.4 163.0 6.1 170.0 1.4 175.0 74.6 176.0 5.9 177.0 48.6 178.0 3.8 179.0 7.9 189.0 3.5 191.0 2.3 205.0 100.0 206.0 8.3 207.0 64.2 208.0 5.2 209.0 10.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H5 Cl2 N O2 0.037 g : 0.5 ml CDCl3 2,6-dichloro-3-nitrotoluene 
Assign. Shift(ppm)
A 7.579 B 7.428 C 2.569 J(A,B)=8.7HZ J(A,C)=-0.5HZ
Hz ppm Int.3034.18 7.593 118 3033.69 7.591 125 3025.51 7.571 155 3025.02 7.570 166 2972.29 7.438 219 2963.62 7.416 167 1026.86 2.570 1000
in CDCl3
KBr disc
nujol mull
