400-98-6

4-Amino-3-nitrobenzotrifluoride(400-98-6) ¹³C NMR

Product Name4-Amino-3-nitrobenzotrifluoride

CAS 400-98-6

Molecular FormulaC7H5F3N2O2

Molecular Weight206.12

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

InChIKey ATXBGHLILIABGX-UHFFFAOYSA-N

SmilesC1(N)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O

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4-Amino-3-nitrobenzotrifluoride(400-98-6) <sup>13</sup>C NMR
Mass

MS-IW-0061          
2-nitro-4-(trifluoromethyl)aniline
C7H5F3N2O2          (Mass of molecular ion:    206)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      18.0       1.6
      28.0       3.6
      30.0       3.4
      37.0       1.0
      38.0       1.9
      39.0       2.2
      41.0       1.4
      50.0       1.5
      51.0       2.3
      52.0       6.0
      53.0       1.1
      57.0       2.1
      61.0       1.2
      62.0       2.7
      63.0       8.4
      64.0       3.4
      65.0       2.5
      69.0       2.9
      75.0       2.9
      76.0       1.4
      78.0       1.5
      81.0       1.3
      82.0       1.0
      83.0       5.2
      88.0       1.7
      89.0       1.6
      90.0       2.2
      91.0       2.6
      95.0       2.3
      98.0       1.5
     100.0       1.0
     101.0       2.3
     107.0       1.0
     108.0       1.1
     109.0       1.3
     110.0       2.6
     113.0      17.9
     114.0       3.4
     120.0      11.3
     121.0       1.2
     127.0       1.1
     128.0       1.7
     132.0       3.4
     133.0      11.0
     134.0       1.0
     139.0       2.1
     140.0      24.0
     141.0       6.0
     143.0       1.7
     145.0       1.1
     148.0      11.6
     158.0       1.5
     159.0       3.7
     160.0      61.6
     161.0       4.9
     176.0      10.4
     187.0       8.5
     189.0       4.3
     190.0       2.6
     206.0     100.0
     207.0       9.0

400 MHz in CDCl3

4-Amino-3-nitrobenzotrifluoride(400-98-6) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₇ H₅ F₃ N₂ O₂	0.041 g : 0.5 ml CDCl₃
2-nitro-4-(trifluoromethyl)aniline

    Assign.     Shift(ppm)

      A             8.421
      B             7.556
      C             6.933
      D             6.43

     Hz     ppm     Int.

   3366.46   8.424    992
   3365.48   8.422   1000
   3025.27   7.570    598
   3023.19   7.565    595
   3016.48   7.548    640
   3014.40   7.543    637
   3010.38   7.533     30
   2775.15   6.944    922
   2766.36   6.922    862
   2569.09   6.429    206

in CDCl3