4-Nitrobenzotrifluoride(402-54-0) MS

Product Name4-Nitrobenzotrifluoride

CAS 402-54-0

Molecular FormulaC7H4F3NO2

Molecular Weight191.11

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

InChIKey XKYLCLMYQDFGKO-UHFFFAOYSA-N

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

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Mass

MS-NW-7530          
alpha,alpha,alpha-trifluoro-p-nitrotoluene
C7H4F3NO2           (Mass of molecular ion:    191)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      28.0       2.9
      30.0      22.6
      31.0       1.6
      37.0       1.5
      38.0       2.2
      39.0       1.7
      50.0      11.1
      51.0       3.8
      57.0       4.1
      62.0       1.5
      63.0       2.8
      69.0       4.7
      73.0       1.0
      74.0       5.3
      75.0      15.7
      76.0       3.7
      81.0       1.3
      83.0       3.5
      94.0       1.6
      95.0      23.3
      96.0       1.5
      99.0       2.4
     113.0       4.4
     114.0       2.2
     119.0       2.6
     125.0      11.4
     126.0       3.5
     132.0       1.0
     133.0      15.8
     134.0       1.1
     142.0       2.1
     143.0       1.4
     144.0       1.0
     145.0     100.0
     146.0       7.9
     161.0       7.4
     172.0       5.9
     175.0       1.3
     191.0      42.1
     192.0       3.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₄ F₃ N O₂	saturated in CDCl₃
alpha,alpha,alpha-trifluoro-p-nitrotoluene

    Assign.     Shift(ppm)

      A             8.37
      B             7.87

     Hz     ppm     Int.

    755.13   8.432    598
    754.44   8.424    654
    746.00   8.330    913
    708.19   7.908    947
    707.69   7.902   1000
    699.19   7.807    710

in CDCl3