1-Chloro-3-nitrobenzene(121-73-3) IR2
Product Name1-Chloro-3-nitrobenzene
CAS121-73-3
Molecular FormulaC6H4ClNO2
Molecular Weight157.55
InChIInChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey KMAQZIILEGKYQZ-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-8777 m-chloronitrobenzene C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 2.0 30.0 15.0 37.0 2.0 38.0 2.3 39.0 1.6 49.0 1.5 50.0 15.9 51.0 7.8 61.0 2.3 62.0 1.2 63.0 2.8 64.0 1.0 73.0 4.4 74.0 9.9 75.0 61.6 76.0 8.6 84.0 1.5 85.0 5.6 87.0 1.9 99.0 17.0 100.0 1.0 101.0 5.4 111.0 100.0 112.0 7.0 113.0 31.9 114.0 2.1 127.0 6.4 129.0 2.0 141.0 1.6 157.0 62.6 158.0 4.6 159.0 20.3 160.0 1.5
parameter in TMS
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl N O2 10 mol% in TMS m-chloronitrobenzene 
Parameter ppm Hz
D(A) 8.076 D(B) 7.532 D(C) 7.368 D(D) 7.997 J(A,B) 2.09 J(A,C) 0.40 J(A,D) 2.06 J(B,C) 8.04 J(B,D) 0.99 J(C,D) 8.26 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2424.82 8.083 486 2422.82 8.076 1000 2420.87 8.070 585 2404.78 8.016 389 2403.75 8.012 423 2402.75 8.009 359 2401.71 8.006 326 2396.58 7.989 414 2395.56 7.985 451 2394.55 7.982 399 2393.52 7.978 364 2265.48 7.552 315 2264.46 7.548 347 2263.43 7.545 333 2262.39 7.541 313 2257.45 7.525 444 2256.41 7.521 467 2255.39 7.518 473 2254.36 7.515 421 2218.10 7.394 590 2209.97 7.367 949 2201.90 7.340 393
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1H NMR 300 MHz C6 H4 Cl N O2 15 wt% in CDCl3 m-chloronitrobenzene Parameter ppm Hz
D(A) 8.232 D(B) 7.674 D(C) 7.496 D(D) 8.128 J(A,B) 2.02 J(A,C) 0.40 J(A,D) 2.14 J(B,C) 8.04 J(B,D) 0.99 J(C,D) 8.29 BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
Hz ppm Int.2471.63 8.239 494 2469.63 8.232 1000 2467.66 8.226 567 2444.15 8.147 376 2443.13 8.144 406 2442.03 8.140 355 2441.00 8.137 330 2435.91 8.120 404 2434.90 8.116 436 2433.80 8.113 392 2432.77 8.109 364 2308.02 7.693 317 2307.00 7.690 352 2306.03 7.687 341 2305.01 7.683 316 2299.98 7.667 436 2298.96 7.663 464 2298.00 7.660 468 2296.98 7.657 414 2256.55 7.522 580 2248.41 7.495 940 2240.30 7.468 396
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1H NMR 89.56 MHz C6 H4 Cl N O2 0.043 g : 0.5 ml CDCl3 m-chloronitrobenzene Assign. Shift(ppm)
A 8.215 B 8.13 C 7.678 D 7.530
Hz ppm Int.738.63 8.248 289 737.94 8.240 358 736.44 8.223 844 736.00 8.218 799 734.44 8.201 919 734.06 8.197 1000 732.56 8.180 653 731.94 8.173 287 730.31 8.155 211 726.38 8.111 487 724.94 8.095 633 724.31 8.088 413 722.75 8.071 402 695.13 7.762 226 693.63 7.745 370 691.69 7.724 316 687.13 7.673 761 685.63 7.656 865 685.25 7.652 859 683.69 7.634 636 680.13 7.595 872 679.44 7.587 811 672.38 7.508 724 671.81 7.502 721 664.44 7.419 275 663.81 7.412 253
in CDCl3
KBr disc
nujol mull
4880 A,100M,powder
ANION RADICAL, ELECTROLYTIC REDUCTION
