1-Bromo-4-iodobenzene(589-87-7) IR1
Product Name1-Bromo-4-iodobenzene
CAS589-87-7
Molecular FormulaC6H4BrI
Molecular Weight282.9
InChIInChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey UCCUXODGPMAHRL-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(I)C=C1
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MassMS-NW-9318 p-bromoiodobenzene C6H4BrI (Mass of molecular ion: 282)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
37.0 2.0 38.0 1.8 49.0 2.0 50.0 19.1 51.0 2.1 73.0 3.2 74.0 13.1 75.0 23.2 76.0 23.1 77.0 1.4 127.0 2.3 141.0 3.2 142.0 3.1 155.0 41.5 156.0 3.1 157.0 40.6 158.0 2.6 282.0 100.0 283.0 6.7 284.0 97.8 285.0 6.5
90 MHz in CDCl3
parameter in TMS
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1H NMR 89.56 MHz C6 H4 Br I 0.045 g : 0.5 ml CDCl3 p-bromoiodobenzene 
Assign. Shift(ppm)
A 7.527 B 7.224
Hz ppm Int.682.13 7.617 62 679.63 7.589 589 677.56 7.566 199 673.00 7.515 245 670.88 7.491 1000 668.44 7.464 152 652.63 7.288 135 651.88 7.279 39 650.13 7.260 1000 648.06 7.237 270 643.50 7.186 191 641.44 7.163 579 638.88 7.134 62
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1H NMR 300 MHz C6 H4 Br I 10 mol% in TMS p-bromoiodobenzene Parameter ppm Hz
D(A) 7.148 D(B) 7.462 J(A,A') 2.40 J(A,B) 8.39 J(A,B') 0.30 J(A',B) 0.30 J(A',B') 8.39 J(B,B') 2.35 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2245.84 7.486 91 2243.07 7.477 823 2241.12 7.470 282 2236.48 7.455 311 2234.50 7.448 1000 2231.76 7.439 120 2151.24 7.171 120 2148.50 7.162 1000 2146.52 7.155 311 2141.88 7.140 282 2139.93 7.133 823 2137.17 7.124 92
in CDCl3
CCl4 solution
KBr disc
nujol mull
