400-99-7

4-Hydroxy-3-nitrobenzotrifluoride(400-99-7) ¹³C NMR

Product Name4-Hydroxy-3-nitrobenzotrifluoride

CAS 400-99-7

Molecular FormulaC7H4F3NO3

Molecular Weight207.11

InChIInChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H

InChIKey XZEDEVRSUANQEM-UHFFFAOYSA-N

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

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4-Hydroxy-3-nitrobenzotrifluoride(400-99-7) <sup>13</sup>C NMR
Mass

MS-NW-9763          
2-nitro-4-(trifluoromethyl)phenol
C7H4F3NO3           (Mass of molecular ion:    207)

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

      28.0       1.2
      30.0       5.6
      37.0       1.0
      38.0       1.6
      39.0       2.0
      50.0       2.0
      51.0       2.1
      53.0       4.1
      57.0       4.8
      61.0       1.4
      62.0       3.7
      63.0      18.9
      64.0       2.2
      69.0       3.3
      75.0       3.9
      76.0       1.2
      81.0       2.5
      82.0       1.4
      83.0       8.8
      87.0       1.0
      88.0       1.4
      99.0       1.8
     101.0       6.2
     107.0       3.5
     112.0       1.9
     113.0      19.5
     114.0       3.2
     126.0       4.6
     129.0       3.7
     132.0      13.5
     133.0       7.2
     141.0       6.1
     142.0       2.9
     143.0       1.5
     146.0       2.4
     149.0      14.7
     150.0       1.0
     160.0       5.0
     161.0      20.7
     162.0       6.5
     174.0       3.2
     177.0      17.1
     178.0       1.3
     188.0       9.6
     190.0       4.5
     191.0       1.8
     207.0     100.0
     208.0       8.1

90 MHz in CDCl3

4-Hydroxy-3-nitrobenzotrifluoride(400-99-7) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₇ H₄ F₃ N O₃	0.05 ml : 0.5 ml CDCl₃
2-nitro-4-(trifluoromethyl)phenol

    Assign.     Shift(ppm)

      A            10.8
      B             8.420
      C             7.832
      D             7.322

     Hz     ppm     Int.

    966.58  10.793   1000
    754.76   8.428    458
    754.39   8.424    457
    753.30   8.412    466
    707.81   7.904    258
    707.37   7.899    258
    705.62   7.879    235
    705.10   7.873    224
    703.13   7.851     45
    702.83   7.848     45
    699.02   7.806    360
    698.51   7.800    361
    696.75   7.780    333
    696.24   7.775    317
    659.55   7.365    477
    659.25   7.361    471
    655.52   7.320     46
    655.00   7.314     46
    650.76   7.267    337
    650.39   7.263    332

in CDCl3