ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE(13209-15-9) IR1
Product NameALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE
CAS13209-15-9
Molecular FormulaC8H6Br4
Molecular Weight421.75
InChIInChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H
InChIKey LNAOKZKISWEZNY-UHFFFAOYSA-N
SmilesC1(C(Br)Br)=CC=CC=C1C(Br)Br
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MassMS-NW-1456 alpha,alpha,alpha',alpha'-tetrabromo-o-xylene C8H6Br4 (Mass of molecular ion: 418)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 3.2 26.0 1.4 27.0 2.1 37.0 3.5 38.0 5.8 39.0 6.5 49.0 3.6 49.5 1.8 50.0 29.1 50.5 2.0 51.0 53.1 51.5 3.0 52.0 8.1 61.0 3.7 62.0 7.6 63.0 11.1 73.0 2.1 74.0 14.7 75.0 23.4 76.0 19.9 77.0 2.7 79.0 2.5 80.0 3.6 81.0 2.5 82.0 3.7 87.0 1.7 90.0 7.3 90.5 7.2 91.0 7.4 91.5 6.6 98.0 2.7 99.0 1.7 100.0 1.8 101.0 21.6 102.0 100.0 103.0 9.3 130.0 6.3 131.0 11.0 131.5 1.1 132.0 5.5 180.0 4.2 181.0 61.4 182.0 9.5 183.0 59.2 184.0 5.7 259.0 1.1 260.0 19.1 261.0 4.1 262.0 37.0 263.0 4.8 264.0 18.8 265.0 1.9 339.0 31.8 340.0 3.2 341.0 92.4 342.0 8.3 343.0 89.8 344.0 8.1 345.0 29.3 346.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H6 Br4 0.038 g : 0.5 ml CDCl3 alpha,alpha,alpha',alpha'-tetrabromo-o-xylene 
Assign. Shift(ppm)
A 7.66 B 7.38 C 7.131
Hz ppm Int.692.06 7.728 178 690.50 7.710 59 688.56 7.689 185 686.31 7.664 198 684.88 7.648 92 684.25 7.641 82 682.69 7.623 319 680.75 7.602 51 680.25 7.596 53 679.69 7.590 62 678.94 7.581 78 668.00 7.459 122 664.19 7.417 456 662.44 7.397 66 660.69 7.378 303 658.19 7.350 313 656.63 7.332 53 654.75 7.311 277 638.69 7.132 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
