121-01-7

2-Amino-5-nitrobenzotrifluoride(121-01-7) ¹³C NMR

Product Name2-Amino-5-nitrobenzotrifluoride

CAS 121-01-7

Molecular FormulaC7H5F3N2O2

Molecular Weight206.12

InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2

InChIKey HOTZLWVITTVZGY-UHFFFAOYSA-N

SmilesC1(N)=CC=C([N+]([O-])=O)C=C1C(F)(F)F

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2-Amino-5-nitrobenzotrifluoride(121-01-7) <sup>13</sup>C NMR
Mass

MS-NW-2254          
4-nitro-2-(trifluoromethyl)aniline
C7H5F3N2O2          (Mass of molecular ion:    206)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.5
      28.0       4.0
      30.0       7.5
      31.0       1.4
      37.0       1.7
      38.0       3.2
      39.0       3.8
      40.0       1.1
      41.0       4.5
      44.0       1.6
      46.0       2.9
      50.0       2.4
      51.0       3.6
      52.0       8.8
      53.0       2.1
      54.0       1.1
      57.0       1.8
      61.0       2.2
      62.0       4.5
      63.0      15.2
      64.0       4.3
      65.0       3.6
      66.0       4.6
      69.0       2.8
      70.0       1.4
      74.0       1.3
      75.0       5.4
      76.0       1.4
      77.0       1.7
      78.0       3.6
      81.0       2.3
      83.0       4.7
      87.0       1.3
      88.0       2.6
      89.0       2.5
      90.0       4.7
      91.0       3.4
      93.0       1.0
      95.0       8.0
      96.0       1.1
      99.0       1.2
     100.0       2.1
     101.0       4.2
     102.0       1.3
     105.0       1.4
     108.0       2.7
     109.0       1.4
     110.0       1.2
     112.0       2.0
     113.0      16.3
     114.0       4.8
     115.0       2.2
     120.0      18.4
     121.0       2.2
     128.0      20.0
     129.0       2.2
     132.0       1.9
     133.0      10.5
     134.0       1.0
     139.0       3.1
     140.0      22.7
     141.0       4.6
     156.0      18.7
     157.0       1.6
     159.0       1.5
     160.0      45.7
     161.0       3.9
     176.0      29.5
     177.0       2.5
     186.0       1.4
     187.0       9.6
     190.0       5.2
     206.0     100.0
     207.0       8.5

90 MHz in CDCl3

2-Amino-5-nitrobenzotrifluoride(121-01-7) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₇ H₅ F₃ N₂ O₂	0.011 g : 0.5 ml CDCl₃
4-nitro-2-(trifluoromethyl)aniline

    Assign.     Shift(ppm)

      A             8.396
      B             8.181
      C             6.770
      D             4.9
     
     J(A,B)=2.6HZ. J(B,C)=9.0HZ.

     Hz     ppm     Int.

    753.38   8.413    752
    750.88   8.385   1000
    748.56   8.359     98
    748.00   8.352     78
    747.38   8.346     53
    738.63   8.248    544
    736.00   8.218    398
    729.75   8.149    586
    727.13   8.119    483
    725.13   8.097     63
    610.63   6.819    937
    608.38   6.793     92
    601.44   6.716    818
    599.00   6.689     59
    439.06   4.903    305

in CDCl3