1,2-Diiodobenzene(615-42-9) MS
Product Name1,2-Diiodobenzene
CAS615-42-9
Molecular FormulaC6H4I2
Molecular Weight329.9
InChIInChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey BBOLNFYSRZVALD-UHFFFAOYSA-N
SmilesC1(I)=CC=CC=C1I
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MassMS-NW-1001 o-diiodobenzene C6H4I2 (Mass of molecular ion: 330)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
28.0 1.3 49.0 1.3 50.0 15.9 51.0 1.0 73.0 1.2 74.0 6.1 75.0 6.6 76.0 36.7 77.0 2.4 127.0 4.9 165.0 2.3 203.0 35.4 204.0 2.4 254.0 1.8 330.0 100.0 331.0 6.7
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 I2 10 wt% in CCl4 o-diiodobenzene 
Parameter ppm Hz
D(A) 7.809 D(B) 6.959 J(A,A') 0.30 J(A,B) 8.02 J(A,B') 1.49 J(A',B) 1.49 J(A',B') 8.02 J(B,B') 7.31 CASTELLANO,S & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2351.09 7.837 92 2347.53 7.825 929 2344.01 7.813 855 2341.53 7.805 848 2338.01 7.793 1000 2334.37 7.781 109 2096.03 6.987 109 2092.39 6.975 1000 2088.88 6.963 848 2086.39 6.955 855 2082.89 6.943 927 2079.32 6.931 92
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1H NMR 89.56 MHz C6 H4 I2 0.02 ml : 0.5 ml CDCl3 o-diiodobenzene Assign. Shift(ppm)
A 7.863 B 7.024
Hz ppm Int.713.44 7.967 63 712.75 7.959 61 709.25 7.920 785 707.81 7.904 42 705.69 7.880 835 703.25 7.853 686 699.81 7.814 982 698.63 7.801 43 696.13 7.773 106 637.13 7.115 111 633.44 7.073 1000 631.06 7.047 50 630.00 7.035 583 627.56 7.008 815 624.00 6.968 798 622.88 6.955 42 620.50 6.929 62 619.88 6.922 63
in CDCl3
liquid film
