2,3,4,5,6-PENTABROMOTOLUENE(87-83-2) MS
Product Name2,3,4,5,6-PENTABROMOTOLUENE
CAS87-83-2
Molecular FormulaC7H3Br5
Molecular Weight486.62
InChIInChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKey OZHJEQVYCBTHJT-UHFFFAOYSA-N
SmilesC1(Br)=C(C)C(Br)=C(Br)C(Br)=C1Br
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MassMS-IW-1357 2,3,4,5,6-pentabromotoluene C7H3Br5 (Mass of molecular ion: 482)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
43.0 1.1 61.0 2.0 83.0 1.0 84.0 1.5 85.0 4.1 86.0 4.8 87.0 5.1 123.0 1.5 140.0 1.8 142.0 2.0 162.5 2.5 163.0 1.8 163.5 2.4 164.0 2.3 165.0 3.9 166.0 4.6 167.0 3.7 168.0 3.9 202.5 3.4 203.5 5.2 204.5 3.4 232.0 1.0 243.0 1.2 244.0 1.9 245.0 6.8 246.0 2.1 247.0 11.5 248.0 1.8 249.0 5.7 323.0 4.0 324.0 5.1 325.0 11.7 326.0 14.8 327.0 12.2 328.0 14.4 329.0 5.0 330.0 4.8 402.0 1.5 403.0 6.5 404.0 7.3 405.0 25.3 406.0 12.3 407.0 37.4 408.0 9.8 409.0 24.1 410.0 3.8 411.0 6.1 482.0 10.7 483.0 1.3 484.0 50.6 485.0 5.0 486.0 100.0 487.0 8.6 488.0 98.3 489.0 8.0 490.0 46.9 491.0 3.8 492.0 9.4
in DMSO-d6
parameter in benzene-d6
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1H NMR 300 MHz C7 H3 Br5 saturated in benzene-d6 2,3,4,5,6-pentabromotoluene 
Parameter ppm Hz
D(A) 2.239
Hz ppm Int.671.70 2.239 1000
in DMSO-d6
KBr disk
nujol mull
4880 A,200 M,powder
