3-Nitroaniline(99-09-2) MS
Product Name3-Nitroaniline
CAS99-09-2
Molecular FormulaC6H6N2O2
Molecular Weight138.12
InChIInChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChIKey XJCVRTZCHMZPBD-UHFFFAOYSA-N
SmilesC1(N)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-1728 m-nitroaniline C6H6N2O2 (Mass of molecular ion: 138)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.4 27.0 2.0 28.0 3.5 30.0 3.2 37.0 2.9 38.0 7.4 39.0 27.9 40.0 2.7 41.0 7.2 42.0 2.8 44.0 1.2 46.0 1.0 50.0 3.1 51.0 3.6 52.0 9.7 53.0 4.9 54.0 2.5 61.0 2.4 62.0 4.9 63.0 11.3 64.0 9.2 65.0 99.9 66.0 12.4 74.0 1.5 75.0 1.3 79.0 1.3 80.0 14.9 81.0 1.1 90.0 1.8 91.0 5.5 92.0 100.0 93.0 7.9 108.0 8.7 110.0 1.2 138.0 85.9 139.0 6.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 N2 O2 0.037 g : 0.5 ml CDCl3 m-nitroaniline 
Assign. Shift(ppm)
A 7.54 B 7.48 C 7.260 D 6.947 E 4.0 J(A,B)=2.1HZ J(A,C)=7.8HZ J(A,D)=1.2HZ J(B,C)=0.6HZ J(B,D)=2.3HZ J(C,D)=7.9HZ
Hz ppm Int.682.81 7.625 197 681.63 7.611 236 680.69 7.601 315 679.50 7.588 311 675.00 7.537 232 673.81 7.524 347 672.88 7.514 734 671.63 7.500 1000 669.69 7.478 744 669.06 7.471 765 667.50 7.454 377 666.94 7.447 264 658.25 7.350 500 657.63 7.343 445 651.00 7.269 431 650.38 7.262 923 649.75 7.255 873 642.56 7.175 492 641.94 7.168 462 626.88 7.000 516 625.69 6.987 527 624.56 6.974 500 623.38 6.961 462 618.94 6.911 300 617.75 6.898 310 616.75 6.887 286 615.50 6.873 277 355.69 3.972 160
in CDCl3
KBr disc
nujol mull
