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Back ChemicalBook Home>CAS DataBase List>654-70-6More Spectrum> 4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) IR2

4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) IR2

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


  • 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


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



KBr disc



nujol mull



4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) IR2 Atlas of Related Products

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