3-Aminobenzotrifluoride(98-16-8) MS
Product Name3-Aminobenzotrifluoride
CAS98-16-8
Molecular FormulaC7H6F3N
Molecular Weight161.12
InChIInChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKey VIUDTWATMPPKEL-UHFFFAOYSA-N
SmilesC1(N)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-5060 m-(trifluoromethyl)aniline C7H6F3N (Mass of molecular ion: 161)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 2.5 37.0 1.1 38.0 2.2 39.0 4.6 41.0 2.3 50.0 1.5 51.0 1.2 52.0 2.3 55.5 1.0 57.0 1.4 61.0 1.0 62.0 1.7 63.0 4.1 64.0 2.3 65.0 8.4 66.0 1.4 69.0 1.5 70.5 1.1 71.0 1.6 75.0 2.3 80.5 2.7 83.0 2.6 84.0 1.7 88.0 1.5 91.0 2.7 92.0 2.3 95.0 1.4 111.0 11.3 112.0 1.0 113.0 3.2 114.0 20.2 115.0 2.2 120.0 1.6 122.0 1.4 133.0 2.4 134.0 1.5 140.0 5.7 141.0 3.7 142.0 19.4 143.0 1.9 145.0 1.8 160.0 7.0 161.0 100.0 162.0 8.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H6 F3 N 0.02 ml : 0.5 ml CDCl3 m-(trifluoromethyl)aniline 
Assign. Shift(ppm)
A 7.213 B 6.9 C 6.8 D 6.86 E 3.7
Hz ppm Int.656.31 7.329 167 655.44 7.319 242 654.69 7.311 175 648.69 7.244 538 647.88 7.235 723 647.19 7.227 491 641.00 7.158 440 640.25 7.149 656 639.50 7.141 473 628.19 7.015 627 627.56 7.008 602 627.00 7.001 577 626.44 6.995 435 624.38 6.972 76 623.00 6.957 82 622.31 6.949 139 620.63 6.930 344 620.00 6.923 371 619.38 6.916 355 618.56 6.907 380 617.75 6.898 445 617.00 6.890 506 616.06 6.879 776 615.38 6.872 922 614.63 6.863 829 613.69 6.853 1000 613.06 6.846 914 612.38 6.838 699 610.69 6.819 290 606.06 6.768 267 605.44 6.761 326 604.81 6.754 334 604.13 6.746 329 603.75 6.742 298 603.06 6.734 243 602.44 6.727 231 601.94 6.722 187 334.19 3.732 239
in CDCl3
liquid film
4880 A,200 M,liquid
