4-Chloronitrobenzene(100-00-5) IR1
Product Name4-Chloronitrobenzene
CAS100-00-5
Molecular FormulaC6H4ClNO2
Molecular Weight157.55
InChIInChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChIKey CZGCEKJOLUNIFY-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-1367 p-chloronitrobenzene C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.1 27.0 1.2 28.0 3.4 30.0 23.8 36.0 1.1 37.0 6.3 38.0 6.1 39.0 3.5 49.0 3.7 50.0 38.6 51.0 14.9 60.0 1.0 61.0 4.4 62.0 2.8 63.0 5.5 64.0 1.8 73.0 10.0 74.0 22.8 75.0 100.0 76.0 15.5 84.0 2.4 85.0 9.4 86.0 1.3 87.0 3.1 99.0 33.8 100.0 2.0 101.0 11.3 110.0 1.6 111.0 98.3 112.0 7.2 113.0 31.2 114.0 2.2 127.0 41.6 128.0 2.9 129.0 13.5 141.0 3.0 157.0 87.5 158.0 6.1 159.0 28.2 160.0 2.0
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl N O2 8 mol% in acetone p-chloronitrobenzene 
Parameter ppm Hz
D(A) 8.29 D(B) 7.71 J(A,A') 2.8 J(A,B) 8.7 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.7 J(B,B') 2.5 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2494.72 8.316 92 2491.57 8.305 896 2489.45 8.298 301 2484.79 8.283 318 2482.66 8.276 1000 2479.52 8.265 108 2320.49 7.735 108 2317.35 7.724 1000 2315.21 7.717 317 2310.56 7.702 301 2308.44 7.695 899 2305.28 7.684 92
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1H NMR 89.56 MHz C6 H4 Cl N O2 0.047 g : 0.5 ml CDCl3 p-chloronitrobenzene Assign. Shift(ppm)
A 8.180 B 7.528
Hz ppm Int.741.94 8.285 26 740.25 8.266 91 737.44 8.235 674 735.25 8.210 239 733.63 8.192 62 730.50 8.157 294 728.25 8.132 906 725.50 8.101 136 723.75 8.082 41 723.19 8.075 38 722.19 8.064 28 680.44 7.598 144 677.69 7.567 1000 675.44 7.542 295 673.13 7.516 64 672.19 7.506 71 670.69 7.489 272 668.50 7.465 742 665.69 7.433 95 664.00 7.415 32
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
ANION RADICAL, ELECTROLYTIC REDUCTION
