2-Nitrochlorobenzene(88-73-3) IR2
Product Name2-Nitrochlorobenzene
CAS88-73-3
Molecular FormulaC6H4ClNO2
Molecular Weight157.55
InChIInChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChIKey BFCFYVKQTRLZHA-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-1988 o-chloronitrobenzene C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.2 27.0 1.7 28.0 2.0 30.0 32.6 36.0 1.1 37.0 5.7 38.0 5.4 39.0 5.5 46.0 1.4 49.0 4.0 50.0 32.9 51.0 15.3 52.0 1.1 61.0 4.1 62.0 2.4 63.0 6.2 64.0 2.2 72.0 1.4 73.0 10.8 74.0 17.1 75.0 100.0 76.0 14.9 84.0 4.0 85.0 11.3 86.0 1.9 87.0 4.0 99.0 56.7 100.0 3.2 101.0 18.4 102.0 1.1 110.0 1.5 111.0 92.7 112.0 6.6 113.0 30.2 114.0 2.0 127.0 32.1 128.0 2.1 129.0 10.5 141.0 2.6 157.0 88.5 158.0 6.3 159.0 28.9 160.0 2.0
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl N O2 10 wt% in CCl4 o-chloronitrobenzene 
Parameter ppm Hz
D(A) 7.520 D(B) 7.502 D(C) 7.406 D(D) 7.807 J(A,B) 8.11 J(A,C) 1.34 J(A,D) 0.34 J(B,C) 7.40 J(B,D) 1.54 J(C,D) 8.15 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2347.22 7.824 317 2346.26 7.821 451 2345.27 7.818 323 2338.75 7.796 431 2337.75 7.792 431 2337.32 7.791 411 2263.44 7.545 30 2260.86 7.536 116 2256.24 7.521 1000 2255.29 7.518 906 2253.26 7.511 724 2252.84 7.509 693 2250.38 7.501 624 2248.94 7.496 556 2242.36 7.475 122 2240.89 7.470 123 2234.64 7.449 53 2229.59 7.432 382 2226.66 7.422 299 2223.69 7.412 239 2221.54 7.405 363 2220.81 7.403 269 2218.92 7.396 270 2215.41 7.385 214 2212.76 7.376 188 2207.05 7.357 10
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1H NMR 89.56 MHz C6 H4 Cl N O2 0.054 g : 0.5 ml CDCl3 o-chloronitrobenzene Assign. Shift(ppm)
A 7.865 B 7.62 to 7.27
Hz ppm Int.710.19 7.930 116 708.81 7.915 216 706.56 7.890 133 702.81 7.848 240 701.06 7.828 177 700.06 7.817 202 696.75 7.780 32 681.94 7.615 52 680.06 7.594 150 679.44 7.587 185 677.94 7.570 677 675.19 7.539 595 674.31 7.530 1000 672.56 7.510 662 671.50 7.498 543 670.25 7.484 63 668.13 7.461 95 667.44 7.453 113 666.56 7.443 176 664.81 7.424 106 664.19 7.417 301 661.50 7.387 45 660.44 7.375 163 658.75 7.356 105 655.00 7.314 74 651.19 7.271 66
in CDCl3
KBr disc
liquid film
nujol mull
4880 A,100M,powder
ANION RADICAL, ELECTROLYTIC REDUCTION
