104-91-6

4-亚硝基苯酚(104-91-6)核磁图(¹³CNMR)

产品名称:4-亚硝基苯酚

CAS:104-91-6

分子式:C6H5NO2

分子量: 123.11

InChI:InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H

InChIKey: JSTCPNFNKICNNO-UHFFFAOYSA-N

Smiles:C1(O)=CC=C(N=O)C=C1

Mass

MS-NW-1382          
p-nitrosophenol
C6H5NO2             (Mass of molecular ion:    123)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.4
      25.0       1.4
      26.0      10.0
      27.0       3.2
      28.0       3.9
      29.0       1.4
      30.0       1.7
      37.0       3.4
      38.0       6.9
      39.0      24.1
      40.0       2.6
      41.0       2.2
      44.0       1.0
      49.0       1.1
      50.0       5.1
      51.0      12.4
      52.0      23.7
      53.0       7.6
      54.0       5.4
      55.0       1.3
      61.0       2.4
      62.0       4.0
      63.0       8.9
      64.0       5.6
      65.0      46.7
      66.0       3.8
      68.0       4.3
      69.0       1.7
      74.0       1.0
      75.0       1.3
      76.0       1.1
      77.0       1.2
      78.0       7.7
      79.0       1.8
      80.0      14.0
      81.0       1.4
      92.0       1.3
      93.0      13.8
      94.0       1.6
      95.0      14.2
      96.0       1.0
     106.0       1.2
     107.0       4.4
     109.0       1.5
     123.0     100.0
     124.0       7.1

400 MHz in DMSO-d6

90 MHz in DMSO-d6

parameter in dioxane

¹H NMR	399.65 MHz
C₆ H₅ N O₂	0.037 g : 0.5 ml DMSO-d₆
p-nitrosophenol

    Assign.     Shift(ppm)

      A            13.
      B             7.66
      C             6.631
     
     90MHZ:HSP-03-885

     Hz     ppm     Int.

   3066.15   7.673    598
   3059.10   7.655    618
   2667.20   6.674     49
   2666.78   6.673     51
   2666.35   6.672     49
   2663.79   6.666     86
   2655.02   6.644   1000
   2645.62   6.620    986
   2636.86   6.598    135
   2636.01   6.596    124
   2634.51   6.593     97
   2633.66   6.590     92
   2633.02   6.589     85
   2632.16   6.587     75
   2631.73   6.586     75
   2630.88   6.583     68
   2630.45   6.582     63
   2629.81   6.581     61
   2628.96   6.579     53
   2627.67   6.575     50

¹H NMR	89.56 MHz
C₆ H₅ N O₂	0.040 g : 0.5 ml DMSO-d₆
p-nitrosophenol

    Assign.     Shift(ppm)

      A             7.654
      B             6.630

     Hz     ppm     Int.

    694.00   7.749     76
    693.00   7.738     44
    691.13   7.717    666
    689.19   7.696    198
    686.25   7.663     32
    685.69   7.657     27
    683.19   7.629    203
    681.25   7.607    831
    678.38   7.575    121
    600.94   6.710     69
    598.38   6.682   1000
    593.75   6.630     32
    592.63   6.618     27
    592.13   6.612     28
    588.56   6.572    817
    586.00   6.544     68

¹H NMR	300 MHz
C₆ H₅ N O₂	5-10 wt% in dioxane
p-nitrosophenol

    Parameter     ppm  Hz

      D(A)         6.444
      D(B)         7.725
      D(C)         7.215
      D(D)         6.431
       J(A,B)         10.18
       J(A,C)          0.02
       J(A,D)          1.76
       J(B,C)          2.55
       J(B,D)          0.06
       J(C,D)         10.15
     
      D(E)        11.68
     
     NORRIS,R.K. & STERNHELL,S. AUST.J.CHEM. 22, 935 (1969)
     OH(E) IS BROAD : TEMPERATURE AND CONCENTRATION DEPENDENT.

     Hz     ppm     Int.

   3504.01  11.680   1000
   2324.12   7.747    210
   2321.38   7.738    236
   2317.86   7.726     21
   2313.66   7.712    215
   2311.31   7.704    249
   2170.90   7.236    239
   2168.55   7.228    200
   2164.40   7.215     21
   2160.88   7.203    260
   2158.14   7.194    217
   1939.21   6.464    201
   1937.50   6.458    333
   1935.11   6.450    280
   1933.44   6.445    244
   1928.90   6.430    225
   1927.28   6.424    253
   1924.89   6.416    304
   1923.18   6.411    183

in DMSO-d6