1-Bromo-2-iodobenzene(583-55-1) IR1
Product Name1-Bromo-2-iodobenzene
CAS583-55-1
Molecular FormulaC6H4BrI
Molecular Weight282.9
InChIInChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey OIRHKGBNGGSCGS-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1I
-
MassMS-NW-6008 o-bromoiodobenzene C6H4BrI (Mass of molecular ion: 282)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
37.0 3.2 38.0 2.4 39.0 1.0 49.0 3.7 50.0 32.8 51.0 3.7 73.0 3.1 74.0 14.5 75.0 33.2 76.0 37.3 77.0 2.4 127.0 6.9 128.0 1.6 129.0 1.0 131.0 1.0 141.0 3.3 142.0 3.1 155.0 40.5 156.0 3.4 157.0 39.4 158.0 2.7 203.0 3.1 282.0 100.0 283.0 6.9 284.0 97.6 285.0 6.6
parameter in CDCl3
90 MHz in CDCl3
-
1H NMR 300 MHz C6 H4 Br I 10 wt% in CCl4 o-bromoiodobenzene 
Parameter ppm Hz
D(A) 7.552 D(B) 7.125 D(C) 6.913 D(D) 7.793 J(A,B) 7.98 J(A,C) 1.53 J(A,D) 0.29 J(B,C) 7.37 J(B,D) 1.62 J(C,D) 7.94 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2342.73 7.809 889 2341.12 7.804 903 2334.83 7.783 952 2333.20 7.777 957 2270.48 7.568 865 2268.96 7.563 886 2262.51 7.542 980 2260.99 7.537 1000 2146.08 7.154 503 2144.43 7.148 505 2138.67 7.129 768 2137.04 7.123 779 2130.75 7.102 570 2129.11 7.097 551 2082.04 6.940 617 2080.49 6.935 614 2074.17 6.914 781 2073.05 6.910 727 2072.65 6.909 744 2066.76 6.889 468 2065.22 6.884 456
-
1H NMR 89.56 MHz C6 H4 Br I 0.05 ml : 0.5 ml CDCl3 o-bromoiodobenzene Assign. Shift(ppm)
A 7.838 B 7.599 C *1 7.178 D *1 6.978
Hz ppm Int.707.06 7.895 707 705.50 7.878 669 705.13 7.874 673 703.06 7.851 109 702.25 7.842 111 701.25 7.830 123 699.50 7.811 1000 697.69 7.791 920 695.56 7.767 108 686.00 7.660 647 684.31 7.641 787 681.31 7.608 108 680.94 7.604 108 680.31 7.597 131 678.44 7.576 833 678.06 7.572 849 676.56 7.555 996 651.88 7.279 402 650.06 7.259 480 644.50 7.197 878 642.75 7.177 791 636.75 7.110 669 634.88 7.089 582 631.75 7.054 788 629.94 7.034 785 624.06 6.969 761 622.38 6.950 778 616.69 6.886 349 615.00 6.867 316
in CDCl3
liquid film
