3,5-Bis(trifluoromethyl)nitrobenzene(328-75-6) ¹³C NMR

Product Name3,5-Bis(trifluoromethyl)nitrobenzene

CAS 328-75-6

Molecular FormulaC8H3F6NO2

Molecular Weight259.11

InChIInChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H

InChIKey GMUWJDVVXLBMEZ-UHFFFAOYSA-N

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

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-2179          
1-nitro-3,5-bis(trifluoromethyl)benzene
C8H3F6NO2           (Mass of molecular ion:    259)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      28.0       1.5
      30.0      28.6
      31.0       1.8
      38.0       1.2
      46.0       1.2
      50.0       2.8
      51.0       1.5
      57.0       2.0
      62.0       1.2
      63.0       1.5
      69.0       9.9
      74.0       5.3
      75.0      12.2
      81.0       1.5
      93.0       2.1
      94.0       2.5
      99.0       3.5
     101.0       1.4
     113.0       2.7
     123.0       2.0
     125.0       5.0
     132.0       6.4
     143.0      12.8
     144.0      13.7
     145.0       1.0
     151.0       1.2
     162.0       2.6
     163.0      28.8
     164.0       2.3
     181.0       3.7
     193.0       5.6
     194.0      10.2
     201.0       4.6
     213.0     100.0
     214.0       8.9
     229.0       2.6
     240.0      26.8
     241.0       2.4
     243.0       1.8
     259.0      44.4
     260.0       4.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₃ F₆ N O₂	0.05 ml : 0.5 ml CDCl₃
1-nitro-3,5-bis(trifluoromethyl)benzene

    Assign.     Shift(ppm)

      A             8.738
      B             8.277

     Hz     ppm     Int.

   3492.55   8.740   1000
   3492.07   8.738    990
   3482.91   8.715     23
   3482.54   8.714     23
   3308.59   8.279    450
   3307.98   8.278    490

in CDCl3