4-Fluoro-3-nitrobenzotrifluoride(367-86-2) IR1

Product Name4-Fluoro-3-nitrobenzotrifluoride

CAS 367-86-2

Molecular FormulaC7H3F4NO2

Molecular Weight209.1

InChIInChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

InChIKey HLDFCCHSOZWKAA-UHFFFAOYSA-N

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

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Mass

MS-NW-6460          
alpha,alpha,alpha,4-tetrafluoro-3-nitrotoluene
C7H3F4NO2           (Mass of molecular ion:    209)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      20.0       1.3
      28.0       5.1
      30.0     100.0
      31.0       6.8
      37.0       2.5
      38.0       2.0
      44.0       1.0
      46.0       5.2
      49.0       1.1
      50.0       8.0
      51.0       4.1
      56.0       2.4
      57.0       5.8
      61.0       3.0
      62.0       3.6
      63.0      11.7
      68.0       6.6
      69.0      11.5
      73.0       1.7
      74.0       6.5
      75.0      14.1
      76.0       1.0
      80.0       1.0
      81.0       4.1
      82.0       1.6
      87.0       1.0
      92.0       2.3
      93.0       8.6
      94.0       9.4
      95.0       1.3
      99.0       3.6
     101.0      24.7
     102.0       1.5
     112.0       3.5
     113.0      25.0
     114.0       1.8
     117.0       1.7
     123.0       1.4
     125.0       3.3
     131.0       1.9
     132.0       2.9
     137.0       1.2
     143.0      19.8
     144.0      13.4
     145.0       1.4
     150.0       1.1
     151.0      23.5
     152.0       1.9
     161.0       1.0
     162.0       2.4
     163.0      69.2
     164.0       6.0
     179.0      14.7
     180.0       1.3
     190.0      16.2
     191.0       1.6
     193.0       4.5
     209.0      64.9
     210.0       5.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₃ F₄ N O₂	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha,4-tetrafluoro-3-nitrotoluene

    Assign.     Shift(ppm)

      A             8.385
      B             7.975
      C             7.525

     Hz     ppm     Int.

   3363.77   8.417     23
   3355.59   8.397    698
   3353.39   8.391    719
   3348.88   8.380    712
   3346.68   8.375    722
   3336.55   8.349     22
   3017.09   7.550    662
   3007.45   7.526   1000
   3001.83   7.512     54
   2998.17   7.502    612
   2997.80   7.502    601

in CDCl3