3-(Trifluoromethyl)benzonitrile(368-77-4) ¹³C NMR

Product Name3-(Trifluoromethyl)benzonitrile

CAS 368-77-4

Molecular FormulaC8H4F3N

Molecular Weight171.12

InChIInChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H

InChIKey OGOBINRVCUWLGN-UHFFFAOYSA-N

SmilesC(#N)C1=CC=CC(C(F)(F)F)=C1

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Mass

MS-IW-9019          
m-(trifluoromethyl)benzonitrile
C8H4F3N             (Mass of molecular ion:    171)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      31.0       1.4
      37.0       1.3
      38.0       1.5
      39.0       1.3
      50.0       5.4
      51.0       4.9
      52.0       1.0
      57.0       1.3
      62.0       1.0
      69.0       4.1
      74.0       2.8
      75.0      10.3
      76.0       5.8
      85.5       1.3
      94.0       2.8
      95.0       1.3
      99.0       2.4
     100.0       2.5
     101.0       1.0
     102.0       7.3
     120.0       1.3
     121.0      34.2
     122.0       2.9
     125.0       2.0
     143.0       1.3
     144.0       1.8
     145.0       2.6
     150.0       1.1
     151.0       2.0
     152.0      28.6
     153.0       2.7
     170.0      24.2
     171.0     100.0
     172.0       9.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₄ F₃ N	0.045 g : 0.5 ml CDCl₃
m-(trifluoromethyl)benzonitrile

    Assign.     Shift(ppm)

      A             7.935
      B             7.88
      C             7.677

     Hz     ppm     Int.

   3172.24   7.938   1000
   3171.51   7.936    911
   3170.65   7.934    733
   3164.43   7.919     32
   3157.84   7.902    514
   3157.23   7.900    555
   3155.27   7.896    389
   3152.83   7.889    626
   3151.12   7.885    584
   3150.02   7.882    663
   3149.41   7.881    682
   3147.46   7.876    514
   3146.48   7.874    604
   3146.00   7.872    632
   3144.90   7.870    697
   3075.56   7.696    522
   3070.92   7.685     78
   3067.63   7.676    842
   3063.84   7.667     62
   3062.74   7.664     58
   3059.81   7.657    362

in CDCl3