4-TERT-BUTYLPHTHALONITRILE(32703-80-3) MS

Product Name4-TERT-BUTYLPHTHALONITRILE

CAS 32703-80-3

Molecular FormulaC12H12N2

Molecular Weight184.24

InChIInChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3

InChIKey LOTMIRVNJTVTSU-UHFFFAOYSA-N

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

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Mass

MS-NW-9459          
4-tert-butylphthalonitrile
C12H12N2            (Mass of molecular ion:    184)

   Source Temperature: 120 °C
   Sample Temperature:  70 °C
   Direct, 75 eV

      18.0       3.0
      27.0       1.5
      29.0       1.3
      39.0       4.8
      41.0       7.7
      50.0       1.4
      51.0       1.8
      57.0       2.6
      63.0       1.5
      64.0       1.0
      75.0       2.0
      76.0       1.8
      88.0       1.2
      99.0       1.4
     100.0       2.3
     101.0       1.3
     102.0       1.8
     114.0       7.8
     115.0       2.3
     126.0       3.4
     127.0       2.0
     128.0       1.2
     129.0       4.4
     140.0       2.7
     141.0      49.8
     142.0       6.4
     153.0       2.6
     154.0       1.0
     168.0       1.3
     169.0     100.0
     170.0      13.0
     184.0      21.2
     185.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₂ N₂	0.030 g : 0.5 ml CDCl₃
4-tert-butylphthalonitrile

    Assign.     Shift(ppm)

      A             7.827
      B             7.76
      C             1.369

     Hz     ppm     Int.

   3129.39   7.831     54
   3128.30   7.828     78
   3126.95   7.825     55
   3103.27   7.765    148
   3101.81   7.762    172
    547.24   1.370   1000

in CDCl3