619-72-7

對硝基苯甲腈(619-72-7)質譜(MS)

產品名稱:對硝基苯甲腈

CAS:619-72-7

分子式:C7H4N2O2

分子量: 148.12

InChI:InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N

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

Mass

MS-NW-4610          
p-nitrobenzonitrile
C7H4N2O2            (Mass of molecular ion:    148)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       3.5
      28.0       1.4
      30.0      31.3
      37.0       3.8
      38.0       3.4
      39.0       4.3
      49.0       2.2
      50.0      14.8
      51.0      20.3
      52.0       4.7
      61.0       1.4
      62.0       2.6
      63.0       5.0
      64.0       4.0
      73.0       1.6
      74.0       5.9
      75.0      30.1
      76.0      18.4
      77.0       1.3
      90.0      22.9
      91.0       1.9
      99.0       1.8
     100.0       1.4
     101.0       1.2
     102.0     100.0
     103.0       8.1
     118.0       8.3
     132.0       1.9
     148.0      44.4
     149.0       4.0

parameter in acetone

90 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₄ N₂ O₂	5 mol% in acetone
p-nitrobenzonitrile

    Parameter     ppm  Hz

      D(A)         8.15
      D(B)         8.45
       J(A,A')         2.7
       J(A,B)          8.6
       J(A,B')         0.4
       J(A',B)         0.4
       J(A',B')        8.6
       J(B,B')         1.7
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   2542.04   8.473    109
   2539.72   8.466    827
   2537.69   8.459    301
   2532.76   8.443    335
   2530.69   8.436    999
   2528.41   8.428    144
   2451.59   8.172    144
   2449.32   8.164   1000
   2447.24   8.157    334
   2442.32   8.141    301
   2440.28   8.134    827
   2437.96   8.127    109

¹H NMR	89.56 MHz
C₇ H₄ N₂ O₂	0.048 g : 0.5 ml CDCl₃
p-nitrobenzonitrile

    Assign.     Shift(ppm)

      A             8.369
      B             7.923

     Hz     ppm     Int.

    756.88   8.452     73
    754.81   8.428    617
    752.75   8.405    211
    750.25   8.378     25
    747.94   8.352    243
    745.81   8.328    901
    743.81   8.306    148
    715.19   7.986    141
    713.25   7.964   1000
    711.06   7.940    270
    709.00   7.917     27
    706.25   7.886    214
    704.19   7.863    633
    702.13   7.840     85

in CDCl3