26830-95-5

4-甲基-2-硝基苯腈(26830-95-5)核磁图(¹³CNMR)

产品名称:4-甲基-2-硝基苯腈

CAS:26830-95-5

分子式:C8H6N2O2

分子量: 162.15

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

InChIKey: QGBSLPHQCUIZKK-UHFFFAOYSA-N

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

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

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