3-Bromonitrobenzene(585-79-5)IR
Product Name3-Bromonitrobenzene
CAS585-79-5
Molecular FormulaC6H4BrNO2
Molecular Weight202.01
InChIInChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey FWIROFMBWVMWLB-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-1279 m-bromonitrobenzene C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.3 27.0 1.0 28.0 4.3 30.0 25.7 36.0 1.0 37.0 6.7 38.0 8.5 39.0 3.4 49.0 4.3 50.0 56.0 51.0 8.7 61.0 2.5 62.0 2.6 63.0 7.1 64.0 5.3 73.0 5.1 74.0 25.3 75.0 85.2 76.0 74.7 77.0 6.2 90.0 1.0 92.0 4.0 105.0 1.0 117.0 1.7 119.0 1.7 129.0 2.8 131.0 2.7 143.0 20.2 144.0 1.1 145.0 19.4 146.0 1.1 155.0 100.0 156.0 7.3 157.0 97.8 158.0 6.3 171.0 6.7 173.0 6.5 185.0 1.1 187.0 1.3 201.0 94.1 202.0 6.8 203.0 91.7 204.0 6.7
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Br N O2 15 wt% in CDCl3 m-bromonitrobenzene 
Parameter ppm Hz
D(A) 8.390 D(B) 7.829 D(C) 7.429 D(D) 8.172 J(A,B) 2.18 J(A,C) 0.30 J(A,D) 1.90 J(B,C) 8.26 J(B,D) 0.99 J(C,D) 7.99 BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
Hz ppm Int.2519.05 8.397 533 2517.03 8.390 1000 2515.00 8.383 575 2457.08 8.190 346 2456.10 8.187 386 2455.21 8.184 366 2454.23 8.181 333 2449.10 8.164 371 2448.12 8.160 414 2447.23 8.157 393 2446.25 8.154 357 2354.55 7.848 329 2353.56 7.845 348 2352.37 7.841 344 2351.39 7.838 321 2346.28 7.821 381 2345.30 7.818 397 2344.12 7.814 395 2343.13 7.810 363 2236.61 7.455 566 2228.49 7.428 960 2220.38 7.401 460
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1H NMR 89.56 MHz C6 H4 Br N O2 0.075 g : 0.5 ml CDCl3 m-bromonitrobenzene Assign. Shift(ppm)
A 8.378 B 8.176 C 7.834 D 7.458
Hz ppm Int.752.63 8.404 464 750.44 8.380 1000 748.63 8.359 665 738.25 8.244 393 737.13 8.231 426 736.00 8.218 312 734.94 8.207 315 730.06 8.152 448 729.00 8.140 518 727.94 8.128 410 726.81 8.116 394 707.88 7.904 354 706.69 7.891 412 706.00 7.883 351 704.81 7.870 336 699.88 7.815 589 698.75 7.803 583 698.00 7.794 602 696.88 7.782 482 674.75 7.535 769 666.63 7.444 998 658.63 7.355 403
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
