1-Iodo-2-nitrobenzene(609-73-4) MS
Product Name1-Iodo-2-nitrobenzene
CAS609-73-4
Molecular FormulaC6H4INO2
Molecular Weight249.01
InChIInChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChIKey JXMZUNPWVXQADG-UHFFFAOYSA-N
SmilesC1(I)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-1368 o-iodonitrobenzene C6H4INO2 (Mass of molecular ion: 249)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
28.0 1.7 30.0 6.3 37.0 2.3 38.0 3.4 39.0 3.6 49.0 1.7 50.0 34.5 51.0 3.8 53.0 1.0 62.0 1.1 63.0 6.0 64.0 8.0 73.0 1.7 74.0 9.8 75.0 12.2 76.0 83.5 77.0 5.9 78.0 3.9 92.0 22.2 93.0 1.5 94.0 2.3 122.0 1.0 127.0 4.2 191.0 5.3 203.0 50.2 204.0 3.5 219.0 6.5 233.0 1.0 249.0 100.0 250.0 7.2
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 I N O2 in CCl4 o-iodonitrobenzene 
Parameter ppm Hz
D(A) 7.80 D(B) 7.36 D(C) 7.29 D(D) 7.99 J(A,B) 7.90 J(A,C) 1.35 J(A,D) 0.28 J(B,C) 7.20 J(B,D) 1.45 J(C,D) 7.71 SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
Hz ppm Int.2401.64 8.005 865 2400.05 8.000 801 2394.13 7.980 1000 2392.50 7.975 941 2344.74 7.816 854 2343.22 7.811 932 2336.99 7.790 871 2335.51 7.785 972 2216.76 7.389 378 2215.18 7.384 413 2209.53 7.365 835 2207.96 7.360 795 2201.90 7.340 714 2200.21 7.334 644 2194.45 7.315 723 2192.87 7.310 757 2186.94 7.290 847 2185.47 7.285 875 2179.69 7.266 375 2178.21 7.261 341
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1H NMR 89.56 MHz C6 H4 I N O2 0.049 g : 0.5 ml CDCl3 o-iodonitrobenzene Assign. Shift(ppm)
A 8.035 B 7.845 C 7.488 D 7.275 J(A,C)=1.5HZ J(A,D)=7.8HZ J(B,C)=7.9HZ J(B,D)=1.8HZ
Hz ppm Int.724.88 8.094 621 724.69 8.092 621 723.38 8.078 626 723.00 8.073 593 720.44 8.045 37 719.69 8.036 30 717.06 8.007 935 715.56 7.990 854 712.13 7.952 33 711.38 7.944 36 708.38 7.910 469 706.50 7.889 592 704.44 7.866 45 703.25 7.853 33 700.50 7.822 673 698.63 7.801 843 679.50 7.588 442 678.00 7.571 508 672.13 7.505 888 670.63 7.489 802 670.06 7.482 350 667.88 7.458 36 666.88 7.447 31 664.25 7.417 637 662.63 7.399 544 661.00 7.381 38 658.44 7.352 811 656.56 7.331 812 650.75 7.267 1000 649.00 7.247 785 646.38 7.218 32 643.38 7.184 350 641.63 7.165 320
in CDCl3
KBr disc
nujol mull
