Phthalonitrile(91-15-6) IR2

Product NamePhthalonitrile

CAS 91-15-6

Molecular FormulaC8H4N2

Molecular Weight128.13

InChIInChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H

InChIKey XQZYPMVTSDWCCE-UHFFFAOYSA-N

SmilesC1(C#N)=CC=CC=C1C#N

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Mass

MS-NW-0408          
phthalonitrile
C8H4N2              (Mass of molecular ion:    128)

   Source Temperature: 150 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      37.0       2.1
      38.0       1.2
      39.0       1.4
      49.0       1.2
      50.0       7.6
      51.0       3.2
      52.0       1.4
      63.0       1.3
      64.0       4.8
      74.0       2.1
      75.0       7.5
      76.0       5.5
      77.0       2.5
      88.0       1.5
      99.0       1.4
     100.0       3.0
     101.0      19.1
     102.0       2.7
     128.0     100.0
     129.0       9.4

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₄ N₂	0.037 g : 0.5 ml DMSO-d₆
phthalonitrile

    Assign.     Shift(ppm)

      A             8.142
      B             7.963

     Hz     ppm     Int.

    740.19   8.265     36
    739.13   8.253     46
    735.63   8.214    500
    732.25   8.177    524
    730.44   8.156    433
    729.31   8.144    550
    726.63   8.114    992
    726.25   8.110    961
    724.19   8.087     81
    722.44   8.067    294
    719.75   8.037    297
    716.00   7.995   1000
    712.94   7.961    514
    711.81   7.948    424
    710.00   7.928    524
    706.50   7.889    500
    704.31   7.865     28
    703.13   7.851     46
    702.06   7.839     34

KBr disc