2-Nitrobenzotrifluoride(384-22-5) ¹³C NMR

Product Name2-Nitrobenzotrifluoride

CAS 384-22-5

Molecular FormulaC7H4F3NO2

Molecular Weight191.11

InChIInChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H

InChIKey NDZJSUCUYPZXPR-UHFFFAOYSA-N

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

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Mass

MS-NW-6910          
alpha,alpha,alpha-trifluoro-o-nitrotoluene
C7H4F3NO2           (Mass of molecular ion:    191)

   Source Temperature: 280 °C
   Sample Temperature: 200 °C
   Reservoir, 75 eV

      27.0       1.3
      30.0      28.3
      31.0       2.0
      37.0       1.8
      38.0       2.5
      39.0       3.5
      49.0       1.0
      50.0      11.3
      51.0       6.3
      57.0       4.2
      61.0       1.1
      62.0       1.6
      63.0       3.1
      68.0       1.1
      69.0       7.0
      73.0       1.2
      74.0       5.7
      75.0      19.2
      76.0       5.3
      78.0       1.5
      81.0       1.9
      83.0       3.9
      93.0       1.3
      94.0       2.5
      95.0      29.3
      96.0       2.1
      99.0       3.7
     100.0       1.1
     107.0       1.1
     113.0       5.4
     114.0       2.1
     119.0       3.5
     123.0       1.1
     125.0      13.5
     126.0       2.7
     132.0       1.1
     133.0      19.0
     134.0       1.6
     142.0       1.5
     143.0       1.8
     144.0       1.1
     145.0     100.0
     146.0       7.6
     149.0       1.2
     161.0      12.0
     162.0       1.1
     172.0       3.6
     175.0       1.3
     191.0      33.5
     192.0       3.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ F₃ N O₂	0.037 g : 0.5 ml CDCl₃
alpha,alpha,alpha-trifluoro-o-nitrotoluene

    Assign.     Shift(ppm)

      A             7.893
      B             7.850
      C             7.75

     Hz     ppm     Int.

   3163.94   7.917     42
   3162.35   7.913     32
   3159.67   7.907    205
   3156.49   7.899    248
   3154.54   7.894    252
   3153.56   7.891    162
   3152.59   7.889    144
   3150.27   7.883    285
   3146.24   7.873     91
   3145.02   7.870     56
   3142.58   7.864    219
   3140.99   7.860    100
   3140.01   7.857    142
   3138.67   7.854    280
   3136.60   7.849    278
   3135.25   7.845    100
   3133.18   7.840    326
   3130.49   7.834     44
   3129.76   7.832     54
   3128.66   7.829     84
   3111.33   7.786     32
   3108.15   7.778    134
   3107.06   7.775     99
   3103.76   7.767   1000
   3100.46   7.758    475
   3099.61   7.756    381
   3098.02   7.752    542
   3096.92   7.750    307
   3094.24   7.743    861
   3090.33   7.733     74
   3089.36   7.731     62
   3088.75   7.729     43

in CDCl3