1-Bromo-2-nitrobenzene(577-19-5) MS
Product Name1-Bromo-2-nitrobenzene
CAS577-19-5
Molecular FormulaC6H4BrNO2
Molecular Weight202.01
InChIInChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChIKey ORPVVAKYSXQCJI-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-1263 o-bromonitrobenzene C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.0 26.0 1.5 27.0 1.9 28.0 3.7 30.0 38.1 37.0 7.0 38.0 9.0 39.0 6.4 46.0 1.1 49.0 4.6 50.0 61.9 51.0 10.9 61.0 2.2 62.0 2.7 63.0 10.5 64.0 8.8 73.0 4.0 74.0 22.8 75.0 100.0 76.0 85.0 77.0 6.3 78.0 2.1 79.0 1.4 81.0 1.3 92.0 12.3 93.0 1.0 94.0 1.4 105.0 1.0 107.0 1.1 117.0 2.8 119.0 2.6 122.0 3.4 128.0 1.1 129.0 3.4 130.0 1.1 131.0 3.2 143.0 40.2 144.0 2.3 145.0 39.1 146.0 2.3 155.0 77.4 156.0 5.7 157.0 73.6 158.0 5.2 171.0 26.4 172.0 2.0 173.0 26.0 174.0 1.6 185.0 1.6 187.0 1.4 201.0 84.9 202.0 6.2 203.0 84.0 204.0 6.1
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Br N O2 in CCl4 o-bromonitrobenzene 
Parameter ppm Hz
D(A) 7.78 D(B) 7.44 D(C) 7.40 D(D) 7.71 J(A,B) 7.86 J(A,C) 1.66 J(A,D) 0.19 J(B,C) 7.53 J(B,D) 1.22 J(C,D) 8.27 SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
Hz ppm Int.2345.83 7.819 14 2338.92 7.796 649 2336.74 7.789 615 2331.89 7.773 487 2331.29 7.771 515 2329.40 7.765 780 2324.99 7.750 25 2322.67 7.742 27 2317.93 7.726 652 2316.36 7.721 465 2315.76 7.719 437 2310.31 7.701 690 2308.45 7.695 794 2301.22 7.671 24 2241.29 7.471 197 2239.65 7.465 269 2233.78 7.446 690 2232.12 7.440 728 2227.35 7.424 815 2226.73 7.422 853 2224.87 7.416 1000 2219.59 7.399 615 2217.57 7.392 601 2212.02 7.373 219 2210.07 7.367 172
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1H NMR 89.56 MHz C6 H4 Br N O2 0.041 g : 0.5 ml CDCl3 o-bromonitrobenzene Assign. Shift(ppm)
A 7.87 to 7.70 B 7.53 to 7.37 400MHZ : HSP-42-256
Hz ppm Int.707.13 7.896 264 705.63 7.879 55 704.13 7.863 216 702.44 7.844 378 701.00 7.828 93 699.94 7.816 310 698.94 7.805 376 698.56 7.800 390 697.19 7.785 511 696.00 7.772 349 694.25 7.752 384 693.44 7.743 406 692.44 7.732 382 689.50 7.699 662 689.13 7.695 564 685.94 7.660 139 684.31 7.641 94 676.38 7.553 241 674.56 7.532 143 671.94 7.503 1000 671.19 7.495 993 669.00 7.470 637 667.25 7.451 761 666.19 7.439 701 664.69 7.422 587 662.00 7.392 884 660.00 7.370 75 658.94 7.358 70 657.31 7.340 112
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1H NMR 399.65 MHz C6 H4 Br N O2 0.041 g : 0.5 ml CDCl3 o-bromonitrobenzene Assign. Shift(ppm)
A 7.836 B 7.744 C 7.47 D 7.45 90MHZ : HSP-04-312
Hz ppm Int.3137.45 7.851 592 3135.13 7.845 622 3130.49 7.834 404 3129.52 7.831 499 3127.69 7.827 726 3099.85 7.757 666 3098.14 7.753 514 3097.29 7.751 505 3092.53 7.739 713 3090.45 7.733 851 2997.07 7.500 201 2995.36 7.495 301 2989.62 7.481 700 2987.92 7.477 781 2984.25 7.468 734 2982.54 7.463 892 2981.81 7.462 1000 2980.35 7.458 785 2976.68 7.449 731 2974.61 7.444 693 2969.12 7.430 261 2967.16 7.425 207
in CDCl3
KBr disc
liquid film
nujol mull
