4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) MS

Product Name4-Amino-2-(trifluoromethyl)benzonitrile

CAS 654-70-6

Molecular FormulaC8H5F3N2

Molecular Weight186.13

InChIInChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

InChIKey PMDYLCUKSLBUHO-UHFFFAOYSA-N

SmilesC(#N)C1=CC=C(N)C=C1C(F)(F)F

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4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) MS
Mass

MS-IW-5459          
4-amino-2-(trifluoromethyl)benzonitrile
C8H5F3N2            (Mass of molecular ion:    186)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       1.8
      39.0       1.4
      41.0       1.4
      52.0       1.6
      62.0       1.6
      63.0       5.0
      64.0       2.2
      65.0       1.0
      69.0       1.5
      75.0       1.6
      88.0       2.5
      89.0       1.5
      90.0       4.4
      91.0       1.5
      93.0       2.9
     108.0       1.2
     109.0       1.7
     113.0       1.2
     116.0       2.2
     117.0       1.4
     120.0       1.1
     132.0       1.0
     136.0       9.5
     138.0       2.5
     139.0      22.2
     140.0       3.7
     147.0       1.6
     158.0       1.3
     159.0       1.4
     160.0       1.0
     165.0       4.7
     166.0       2.8
     167.0      14.5
     168.0       1.4
     170.0       1.0
     185.0       4.1
     186.0     100.0
     187.0       9.5

400 MHz in DMSO-d6

4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) MS

¹H NMR	399.65 MHz
C₈ H₅ F₃ N₂	0.035 g : 0.5 ml DMSO-d₆
4-amino-2-(trifluoromethyl)benzonitrile

    Assign.     Shift(ppm)

      A             7.662
      B             7.043
      C             6.851
      D             6.72
     
     J(A,C)=8.5HZ
     J(B,C)=2.0HZ

     Hz     ppm     Int.

   3066.77   7.674    635
   3058.23   7.653    668
   2816.04   7.047    814
   2813.96   7.042    882
   2743.41   6.865    441
   2741.46   6.860    437
   2734.86   6.844    419
   2732.79   6.838    420
   2686.52   6.723   1000
   2670.04   6.681     22

in DMSO-d6