2-Nitroacetophenone(577-59-3) IR2

Product Name2-Nitroacetophenone

CAS 577-59-3

Molecular FormulaC8H7NO3

Molecular Weight165.15

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

InChIKey SUGXZLKUDLDTKX-UHFFFAOYSA-N

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

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Mass

MS-NW-0976          
2'-nitroacetophenone
C8H7NO3             (Mass of molecular ion:    165)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       4.4
      18.0       1.4
      27.0       4.4
      28.0       3.2
      30.0      10.4
      37.0       1.7
      38.0       3.0
      39.0       5.8
      42.0       3.8
      43.0      73.3
      44.0       1.7
      50.0      20.7
      51.0      41.6
      52.0       6.8
      61.0       1.1
      62.0       2.2
      63.0       5.3
      64.0       3.0
      65.0       6.0
      74.0       5.9
      75.0       5.4
      76.0      23.7
      77.0      11.4
      78.0      14.8
      79.0       1.4
      89.0       1.9
      91.0       8.6
      92.0       2.9
     104.0       6.8
     123.0      10.4
     135.0       1.6
     150.0     100.0
     151.0       8.1
     152.0       1.0
     165.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₇ N O₃	0.04 ml : 0.5 ml CDCl₃
2'-nitroacetophenone

    Assign.     Shift(ppm)

      A             8.07
      B             7.72
      C             7.61
      D             7.45
      E             2.560

     Hz     ppm     Int.

    726.50   8.112     40
    726.13   8.108     41
    724.94   8.095     40
    723.94   8.084     37
    718.88   8.027     76
    717.13   8.008     68
    695.13   7.762     55
    693.50   7.744     50
    689.38   7.698     80
    688.63   7.690    109
    686.81   7.669    120
    681.69   7.612     49
    679.69   7.590     72
    674.19   7.528     35
    672.94   7.514     82
    672.50   7.509     88
    670.50   7.487     75
    666.44   7.442     38
    665.38   7.430     38
    663.88   7.413     39
    663.50   7.409     37
    232.06   2.592     30
    229.06   2.558   1000

in CDCl3