121-89-1

間硝基苯乙酮(121-89-1)核磁圖(¹³CNMR)

產(chǎn)品名稱:間硝基苯乙酮

CAS:121-89-1

分子式:C8H7NO3

分子量: 165.15

InChI:InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3

InChIKey: ARKIFHPFTHVKDT-UHFFFAOYSA-N

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

Mass

MS-NW-0189          
3'-nitroacetophenone
C8H7NO3             (Mass of molecular ion:    165)

   Source Temperature: 140 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      15.0       2.7
      30.0       1.3
      38.0       1.4
      39.0       2.5
      42.0       1.2
      43.0      33.5
      50.0      11.7
      51.0       5.1
      62.0       1.5
      63.0       3.4
      64.0       1.9
      65.0       3.4
      74.0       4.6
      75.0       7.0
      76.0      19.9
      77.0       5.9
      89.0       1.9
      90.0       1.0
      91.0       6.0
      92.0       4.8
     104.0      29.1
     105.0       2.4
     119.0       1.5
     122.0       2.2
     150.0     100.0
     151.0       8.1
     165.0      27.9
     166.0       2.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₇ N O₃	0.047 g : 0.5 ml CDCl₃
3'-nitroacetophenone

    Assign.     Shift(ppm)

      A             8.768
      B             8.424
      C             8.296
      D             7.707
      E             2.699

     Hz     ppm     Int.

    786.88   8.787     40
    786.44   8.782     41
    785.25   8.768     49
    784.69   8.762     70
    784.13   8.756     49
    782.94   8.743     49
    782.44   8.737     44
    760.31   8.490     34
    759.13   8.477     41
    758.00   8.464     31
    756.81   8.451     33
    752.19   8.399     43
    751.00   8.386     53
    749.94   8.374     42
    749.06   8.364     55
    748.75   8.361     57
    747.88   8.351     45
    747.44   8.346     41
    746.25   8.333     34
    741.25   8.277     56
    740.06   8.264     48
    739.63   8.259     56
    738.44   8.246     37
    698.25   7.797     57
    697.75   7.791     54
    690.13   7.706     71
    682.38   7.620     35
    681.88   7.614     33
    242.44   2.708   1000

in CDCl3