3,4-Difluorobenzonitrile(64248-62-0) IR1

Product Name3,4-Difluorobenzonitrile

CAS 64248-62-0

Molecular FormulaC7H3F2N

Molecular Weight139.1

InChIInChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H

InChIKey BTBFCBQZFMQBNT-UHFFFAOYSA-N

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

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Mass

MS-IW-7591          
3,4-difluorobenzonitrile
C7H3F2N             (Mass of molecular ion:    139)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      31.0       3.0
      37.0       1.4
      38.0       1.4
      50.0       1.8
      51.0       1.0
      56.0       1.2
      57.0       2.5
      61.0       1.7
      62.0       3.3
      63.0       2.6
      64.0       1.6
      68.0       2.3
      69.5       2.0
      74.0       1.0
      75.0       4.1
      81.0       1.5
      87.0       1.6
      88.0       8.9
      89.0       2.8
      93.0       1.6
      94.0       2.7
      99.0       1.2
     100.0       1.0
     112.0      17.7
     113.0       3.8
     119.0       2.1
     139.0     100.0
     140.0       8.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₃ F₂ N	0.042 g : 0.5 ml CDCl₃
3,4-difluorobenzonitrile

    Assign.     Shift(ppm)

      A             7.53
      B             7.49
      C             7.324

     Hz     ppm     Int.

   3018.07   7.552    544
   3015.99   7.547    643
   3010.86   7.534    561
   3008.54   7.528    958
   3006.47   7.523    696
   3001.34   7.510    769
   2999.39   7.506   1000
   2997.80   7.502    450
   2997.07   7.500    574
   2995.73   7.496    456
   2993.65   7.491    375
   2992.80   7.489    536
   2991.21   7.485    605
   2989.26   7.480    541
   2988.65   7.479    569
   2987.06   7.475    587
   2985.11   7.470    398
   2939.45   7.356    656
   2936.52   7.348     31
   2931.76   7.336    704
   2931.40   7.335    675
   2930.91   7.334    678
   2929.81   7.331    718
   2926.88   7.324     53
   2926.03   7.322     64
   2923.22   7.315    555
   2922.12   7.312    671
   2921.63   7.311    706
   2918.21   7.302     39
   2917.97   7.302     39
   2913.70   7.291    452

in CDCl3