26830-95-5

4-Methyl-2-nitrobenzonitrile(26830-95-5) ¹³C NMR

Product Name4-Methyl-2-nitrobenzonitrile

CAS 26830-95-5

Molecular FormulaC8H6N2O2

Molecular Weight162.15

InChIInChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3

InChIKey QGBSLPHQCUIZKK-UHFFFAOYSA-N

SmilesC(#N)C1=CC=C(C)C=C1[N+]([O-])=O

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4-Methyl-2-nitrobenzonitrile(26830-95-5) <sup>13</sup>C NMR
Mass

MS-NW-7647          
4-methyl-2-nitrobenzonitrile
C8H6N2O2            (Mass of molecular ion:    162)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       1.5
      26.0       1.3
      27.0       4.9
      28.0       3.9
      30.0      43.0
      37.0       4.5
      38.0       5.9
      39.0      26.4
      40.0       1.9
      41.0       2.5
      46.0       1.2
      49.0       1.3
      50.0       8.7
      51.0      11.4
      52.0       4.5
      53.0       2.5
      61.0       5.0
      62.0      10.6
      63.0      28.8
      64.0      12.1
      65.0       6.5
      66.0       2.0
      74.0       2.2
      75.0       4.9
      76.0       5.4
      77.0      27.4
      78.0       5.3
      85.0       1.0
      86.0       2.0
      87.0       4.2
      88.0       9.2
      89.0     100.0
      90.0      21.7
      91.0       1.6
      99.0       1.6
     102.0       2.8
     103.0       1.5
     104.0      27.8
     105.0       5.7
     114.0       5.2
     115.0       5.6
     116.0      80.8
     117.0       8.0
     118.0       2.0
     131.0       1.2
     132.0      16.7
     133.0       1.6
     146.0       1.9
     162.0      89.2
     163.0       8.8

400 MHz in CDCl3

4-Methyl-2-nitrobenzonitrile(26830-95-5) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₈ H₆ N₂ O₂	0.040 g : 0.5 ml CDCl₃
4-methyl-2-nitrobenzonitrile

    Assign.     Shift(ppm)

      A             8.154
      B             7.818
      C             7.668
      D             2.597

     Hz     ppm     Int.

   3259.28   8.156    221
   3258.54   8.154    218
   3129.15   7.830    217
   3121.22   7.810    272
   3069.34   7.681    121
   3068.60   7.679    140
   3067.75   7.677    136
   3067.02   7.675    112
   3061.40   7.661     93
   3060.79   7.659    108
   3059.94   7.657    106
   3059.20   7.655     87
   1037.96   2.598   1000

in CDCl3