2-Nitroaniline(88-74-4) MS
Product Name2-Nitroaniline
CAS88-74-4
Molecular FormulaC6H6N2O2
Molecular Weight138.12
InChIInChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
InChIKey DPJCXCZTLWNFOH-UHFFFAOYSA-N
SmilesC1(N)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-1710 o-nitroaniline C6H6N2O2 (Mass of molecular ion: 138)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.0 26.0 2.6 27.0 4.7 28.0 8.9 30.0 6.3 37.0 7.2 38.0 15.4 39.0 41.4 40.0 4.3 41.0 7.6 42.0 4.1 46.0 1.0 49.0 1.5 50.0 7.1 51.0 10.7 52.0 25.1 53.0 9.8 54.0 3.1 61.0 4.1 62.0 8.0 63.0 20.9 64.0 16.2 65.0 100.0 66.0 13.7 74.0 2.3 75.0 2.4 76.0 2.3 77.0 3.3 78.0 3.2 79.0 2.2 80.0 27.6 81.0 1.8 90.0 3.6 91.0 10.2 92.0 60.1 93.0 4.3 108.0 13.8 109.0 1.0 121.0 3.2 122.0 2.2 138.0 66.6 139.0 4.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6H6N2O2 0.038 g : 0.5 ml CDCl3 2-nitroaniline 
Assign. Shift(ppm)
A 8.097 B 7.349 C 6.823 D 6.688 E 6.1
Hz ppm Int.3241.83 8.109 736 3240.36 8.106 761 3233.16 8.088 753 3231.69 8.084 779 2946.29 7.370 455 2944.83 7.367 463 2939.34 7.353 520 2937.87 7.349 933 2936.41 7.345 536 2930.91 7.332 515 2929.45 7.328 516 2732.30 6.835 895 2732.06 6.834 892 2731.08 6.832 1000 2730.72 6.831 921 2724.00 6.814 828 2723.64 6.813 836 2722.66 6.811 916 2722.30 6.810 846 2681.89 6.709 755 2680.67 6.706 732 2674.93 6.691 754 2673.59 6.688 951 2673.34 6.687 904 2672.00 6.684 758 2666.39 6.670 684 2665.04 6.667 688 2448.61 6.125 248
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1H NMR 89.56 MHz C6 H6 N2 O2 0.042 g : 0.5 ml CDCl3 o-nitroaniline Assign. Shift(ppm)
A 8.090 B 7.336 C 6.81 D 6.68 E 6.1 J(A,B)=1.6HZ, J(A,C)=0.4HZ, J(A,D)=8.6HZ, J(B,C)=8.5HZ, J(B,D)=6.9HZ,J(C,D)=1.4HZ
Hz ppm Int.730.31 8.155 452 729.88 8.150 455 728.75 8.138 531 728.31 8.133 485 725.63 8.103 48 721.75 8.059 511 721.31 8.054 512 720.13 8.041 605 719.75 8.037 547 666.75 7.445 332 665.19 7.428 344 659.94 7.369 427 658.31 7.351 858 656.75 7.334 507 653.75 7.300 48 651.50 7.275 611 649.88 7.257 589 647.94 7.235 48 615.31 6.871 482 614.88 6.866 558 613.94 6.856 761 613.50 6.851 668 606.81 6.776 1000 605.44 6.761 909 599.94 6.699 505 598.25 6.680 629 596.88 6.665 457 591.31 6.603 413 589.94 6.588 374 545.31 6.089 149
in CDCl3
KBr disc
nujol mull
