1-Bromo-3-iodobenzene(591-18-4) IR1
Product Name1-Bromo-3-iodobenzene
CAS591-18-4
Molecular FormulaC6H4BrI
Molecular Weight282.9
InChIInChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey CTPUUDQIXKUAMO-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC(I)=C1
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MassMS-NW-8531 m-bromoiodobenzene C6H4BrI (Mass of molecular ion: 282)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
37.0 5.6 38.0 5.4 39.0 1.1 49.0 5.8 50.0 55.1 51.0 6.3 61.0 1.1 73.0 6.5 74.0 28.6 75.0 55.4 76.0 57.0 77.0 4.0 127.0 8.6 128.0 2.3 129.0 1.5 131.0 1.4 141.0 3.3 142.0 3.2 155.0 70.7 156.0 5.5 157.0 68.0 158.0 4.6 203.0 1.9 282.0 100.0 283.0 6.7 284.0 97.7 285.0 6.4
parameter in TMS
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1H NMR 300 MHz C6 H4 Br I 10 mol% in TMS m-bromoiodobenzene 
Parameter ppm Hz
D(A) 7.771 D(B) 7.481 D(C) 6.767 D(D) 7.312 J(A,B) 1.60 J(A,C) 0.25 J(A,D) 1.88 J(B,C) 7.93 J(B,D) 0.96 J(C,D) 8.05 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2333.04 7.777 550 2331.32 7.771 994 2329.60 7.765 582 2249.59 7.499 332 2248.62 7.495 406 2248.07 7.494 392 2247.08 7.490 330 2241.68 7.472 356 2240.69 7.469 437 2240.15 7.467 421 2239.15 7.464 355 2199.11 7.330 329 2198.17 7.327 356 2197.27 7.324 355 2196.32 7.321 316 2191.08 7.304 366 2190.12 7.300 390 2189.21 7.297 394 2188.27 7.294 344 2037.92 6.793 555 2029.93 6.766 1000 2021.95 6.740 468
liquid film
