1,2-Dibromobenzene(583-53-9) MS
Product Name1,2-Dibromobenzene
CAS583-53-9
Molecular FormulaC6H4Br2
Molecular Weight235.9
InChIInChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey WQONPSCCEXUXTQ-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1Br
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MassMS-NW-0824 o-dibromobenzene C6H4Br2 (Mass of molecular ion: 234)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
37.0 3.7 38.0 6.2 49.0 4.0 50.0 25.5 51.0 3.5 73.0 3.2 74.0 14.9 75.0 33.9 76.0 23.4 77.0 3.6 79.0 1.8 81.0 2.1 117.0 3.8 118.0 7.1 119.0 3.4 128.0 1.3 129.0 1.4 130.0 1.3 131.0 1.3 155.0 39.0 156.0 3.3 157.0 38.5 158.0 2.5 190.0 1.0 192.0 1.3 234.0 50.9 235.0 3.7 236.0 100.0 237.0 6.7 238.0 49.0 239.0 3.3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C6 H4 Br2 0.04 ml : 0.5 ml CDCl3 o-dibromobenzene 
Assign. Shift(ppm)
A 7.60 B 7.16
Hz ppm Int.690.50 7.710 64 689.75 7.702 66 686.25 7.663 681 682.75 7.624 932 680.63 7.600 547 680.13 7.595 710 678.63 7.578 46 678.19 7.573 45 676.88 7.558 1000 673.00 7.515 223 648.38 7.240 231 644.56 7.197 991 642.88 7.179 54 641.25 7.161 602 640.81 7.156 541 638.63 7.131 902 635.13 7.092 660 631.69 7.054 65 630.94 7.045 59
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1H NMR 300 MHz C6 H4 Br2 10 wt% in CCl4 o-dibromobenzene Parameter ppm Hz
D(A) 7.544 D(B) 7.079 J(A,A') 0.30 J(A,B) 7.97 J(A,B') 1.50 J(A',B) 1.50 J(A',B') 7.97 J(B,B') 7.46 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2272.21 7.574 74 2271.72 7.572 81 2268.05 7.560 873 2264.53 7.548 836 2262.12 7.540 826 2258.59 7.529 998 2254.77 7.516 112 2132.13 7.107 111 2128.32 7.094 1000 2124.79 7.083 826 2122.38 7.075 836 2118.85 7.063 875 2115.18 7.051 81 2114.70 7.049 75
in CDCl3
liquid film
4880 A,200 M,liquid
