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Back ChemicalBook Home>CAS DataBase List>393-39-5More Spectrum> 2-Amino-5-fluorobenzotrifluoride(393-39-5) 13C NMR

2-Amino-5-fluorobenzotrifluoride(393-39-5) 13C NMR

Molecular FormulaC7H5F4N

Molecular Weight179.11

InChIInChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2

InChIKey LRCQLCWUUBSUOY-UHFFFAOYSA-N

SmilesC1(N)=CC=C(F)C=C1C(F)(F)F


  • Mass

    MS-IW-2189          
    4-fluoro-2-(trifluoromethyl)aniline
    C7H5F4N             (Mass of molecular ion:    179)
    

       Source Temperature: 220 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          28.0       2.9
          31.0       2.9
          37.0       1.0
          38.0       1.2
          39.0       1.3
          46.0       1.2
          50.0       1.6
          51.0       1.7
          52.0       3.2
          54.5       2.2
          56.0       2.1
          57.0       5.5
          61.0       1.6
          62.0       2.2
          63.0       7.3
          64.0       1.3
          66.0       1.5
          69.0       2.7
          70.0       1.2
          75.0       4.0
          79.5       5.7
          80.0       3.7
          81.0       6.0
          82.0       4.0
          83.0       5.1
          88.0       2.4
          89.0       1.3
          89.5       1.9
          90.0       1.4
          94.0       2.8
          95.0       1.4
          99.0       1.2
         101.0       6.3
         106.0       1.3
         108.0       2.4
         109.0       5.3
         110.0       1.0
         112.0       1.5
         113.0       2.9
         120.0       3.0
         129.0       2.3
         131.0       1.9
         132.0     100.0
         133.0       7.1
         138.0       2.1
         139.0       1.8
         140.0       5.4
         151.0       4.2
         158.0       3.9
         159.0      63.3
         160.0      20.8
         161.0       1.5
         178.0       4.8
         179.0      87.0
         180.0       7.0
    

parameter in CCl4

parameter in CDCl3


  • 1H NMR 300 MHz
    C7 H5 F4 N 10 mol% in CCl4
    4-fluoro-2-(trifluoromethyl)aniline
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.10 D(B) 6.96 D(C) 6.59 J(A,B) 2.98 J(A,C) 0.23 J(A,X) 8.65 J(A,Y) -0.54 J(B,C) 8.92 J(B,X) 7.68 J(B,Y) -0.70 J(C,X) 4.42 J(C,Y) 0.75 J(X,Y) 0.0 D(D) 3.94 AKSNES,D. & KRONHAUG,F.H. ACTA CHEM.SCAND. 25, 1871 (1971)

         Hz     ppm     Int.
    

       2135.87   7.120     73
       2132.87   7.110     76
       2127.03   7.090     69
       2124.39   7.081     74
       2098.11   6.994     34
       2097.57   6.992     34
       2095.14   6.984     34
       2094.61   6.982     31
       2090.57   6.969     36
       2089.95   6.966     46
       2089.21   6.964     51
       2088.61   6.962     50
       2087.73   6.959     45
       2086.95   6.956     48
       2086.27   6.954     49
       2081.67   6.939     38
       2080.99   6.937     38
       2078.71   6.929     34
       2078.05   6.927     33
       1983.43   6.611     65
       1979.45   6.598     64
       1978.77   6.596     65
       1974.50   6.582     63
       1970.47   6.568     55
       1969.81   6.566     55
       1181.99   3.940   1000
    


  • 1H NMR 300 MHz
    C7 H5 F4 N 0.05 ml : 0.5 ml CDCl3
    4-fluoro-2-(trifluoromethyl)aniline
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.126 D(B) 6.996 D(C) 6.648 J(A,B) 3.0 J(A,C) 0.3 J(A,F-19) 8.9 J(B,C) 8.9 J(B,F-19) 8.2 J(C,F-19) 4.5 D(D) 4.03

         Hz     ppm     Int.
    

       2143.81   7.146    103
       2140.84   7.136    119
       2134.88   7.116    110
       2131.89   7.106    118
       2108.96   7.030     64
       2105.99   7.020     54
       2100.80   7.003     75
       2100.12   7.000     87
       2097.80   6.993     74
       2097.16   6.991     78
       2091.87   6.973     74
       2088.91   6.963     65
       2000.92   6.670    116
       1996.43   6.655    126
       1992.03   6.640     99
       1987.51   6.625    105
       1208.99   4.030   1000
    

in CDCl3



liquid film





2-Amino-5-fluorobenzotrifluoride(393-39-5) 13C NMR Atlas of Related Products

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