1-Iodo-4-nitrobenzene(636-98-6) IR3
Product Name1-Iodo-4-nitrobenzene
CAS636-98-6
Molecular FormulaC6H4INO2
Molecular Weight249.01
InChIInChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChIKey SCCCFNJTCDSLCY-UHFFFAOYSA-N
SmilesC1(I)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-8946 p-iodonitrobenzene C6H4INO2 (Mass of molecular ion: 249)
Source Temperature: 270 °C Sample Temperature: 140 °C Reservoir, 75 eV
18.0 1.4 28.0 1.3 30.0 3.0 37.0 1.6 38.0 2.4 49.0 1.2 50.0 27.3 51.0 2.0 62.0 1.0 63.0 2.8 64.0 5.5 73.0 2.2 74.0 11.7 75.0 12.8 76.0 65.9 77.0 4.5 92.0 9.0 127.0 1.4 191.0 10.4 203.0 32.5 204.0 2.2 219.0 21.3 220.0 1.4 233.0 1.6 249.0 100.0 250.0 7.0
400 MHz in CDCl3
parameter in acetone
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1H NMR 399.65 MHz C6 H4 I N O2 0.041 g : 0.5 ml CDCl3 p-iodonitrobenzene 
Assign. Shift(ppm)
A *1 7.946 B *1 7.921
Hz ppm Int.3182.50 7.964 239 3180.05 7.958 132 3175.90 7.947 232 3173.22 7.940 978 3171.88 7.937 316 3169.56 7.931 314 3167.97 7.927 1000 3165.41 7.921 216 3161.25 7.911 136 3159.67 7.907 130 3158.69 7.904 245 3157.10 7.900 55
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1H NMR 300 MHz C6 H4 I N O2 2 mol% in acetone p-iodonitrobenzene Parameter ppm Hz
D(A) 8.08 D(B) 8.00 J(A,A') 2.8 J(A,B) 8.8 J(A,B') 0.2 J(A',B) 0.2 J(A',B') 8.8 J(B,B') 2.0 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2431.81 8.106 59 2429.36 8.098 494 2427.28 8.091 192 2422.35 8.074 285 2420.22 8.067 1000 2417.82 8.059 165 2406.18 8.021 165 2403.79 8.013 1000 2401.65 8.005 285 2396.72 7.989 192 2394.64 7.982 494 2392.19 7.974 59
in CDCl3
CCl4 solution
KBr disc
nujol mull
