4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE(13209-16-0) IR2
Product Name4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE
CAS13209-16-0
Molecular FormulaC8H5Br4NO2
Molecular Weight466.75
InChIInChI=1S/C8H5Br4NO2/c9-7(10)5-2-1-4(13(14)15)3-6(5)8(11)12/h1-3,7-8H
InChIKey KYHYXMVGEXICQQ-UHFFFAOYSA-N
SmilesC1(C(Br)Br)=CC=C([N+]([O-])=O)C=C1C(Br)Br
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MassMS-IW-1314 alpha,alpha,alpha',alpha'-tetrabromo-4-nitro-o-xylene C8H5Br4NO2 (Mass of molecular ion: 463)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
30.0 1.9 49.0 1.0 50.0 7.9 51.0 7.5 61.0 1.3 62.0 2.8 63.0 3.2 74.0 9.3 75.0 16.2 76.0 2.3 79.0 2.2 80.0 5.8 81.0 2.2 82.0 5.7 87.0 1.2 89.0 8.4 90.0 4.4 91.0 3.8 98.0 3.0 99.0 4.3 100.0 6.9 101.0 27.9 102.0 4.0 117.0 14.4 118.0 1.6 147.0 7.3 148.0 2.8 153.5 1.3 160.0 1.7 168.0 2.3 169.0 1.1 170.0 2.1 178.0 1.8 179.0 2.1 180.0 15.6 181.0 3.1 182.0 15.1 183.0 1.5 196.0 1.8 198.0 1.3 226.0 48.0 227.0 5.8 228.0 47.5 229.0 5.1 247.0 1.4 249.0 2.3 251.0 1.0 261.0 1.6 305.0 21.9 306.0 6.9 307.0 43.6 308.0 11.4 309.0 21.9 310.0 5.4 321.0 1.9 384.0 34.2 385.0 3.4 386.0 100.0 387.0 9.5 388.0 97.8 389.0 9.1 390.0 32.5 391.0 3.0 400.0 1.1 402.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H5 Br4 N O2 0.039 g : 0.5 ml CDCl3 alpha,alpha,alpha',alpha'-tetrabromo-4-nitro-o-xylene 
Assign. Shift(ppm)
A 8.56 B 8.218 C 7.95 D *1 7.14 E *1 7.09
Hz ppm Int.3419.56 8.557 371 3290.16 8.233 839 3287.84 8.227 841 3281.49 8.211 1000 3279.17 8.206 994 3268.31 8.178 30 3178.22 7.953 258 3174.32 7.943 249 2876.22 7.197 30 2875.37 7.195 31 2874.63 7.193 33 2873.29 7.190 37 2872.68 7.188 40 2872.44 7.188 40 2872.07 7.187 40 2870.85 7.184 45 2870.36 7.183 49 2869.75 7.181 51 2868.77 7.179 57 2867.80 7.176 63 2865.60 7.171 81 2852.91 7.139 426 2832.28 7.087 472 2814.70 7.043 53 2813.84 7.041 50 2813.35 7.040 45 2812.99 7.039 44 2812.01 7.037 41 2811.77 7.036 41 2811.28 7.035 39 2810.91 7.034 37 2810.55 7.033 37 2809.69 7.031 34 2809.45 7.030 34 2808.72 7.028 31 2808.35 7.028 31
in CDCl3
KBr disc
nujol mull
