586-78-7

1-溴-4-硝基苯(586-78-7)ESR图谱

产品名称:1-溴-4-硝基苯

CAS:586-78-7

分子式:C6H4BrNO2

分子量: 202.01

InChI:InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N

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

Mass

MS-NW-8782          
p-bromonitrobenzene
C6H4BrNO2           (Mass of molecular ion:    201)

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

      18.0       1.1
      26.0       1.0
      28.0       4.0
      30.0      17.3
      37.0       5.6
      38.0       8.5
      39.0       2.9
      49.0       4.0
      50.0      60.2
      51.0       8.5
      61.0       2.7
      62.0       3.0
      63.0       7.6
      64.0       6.5
      73.0       6.6
      74.0      31.7
      75.0     100.0
      76.0      80.4
      77.0       5.3
      80.0       1.3
      82.0       1.2
      90.0       1.1
      92.0       3.8
     105.0       1.0
     107.0       1.0
     117.0       2.2
     119.0       2.1
     129.0       2.8
     131.0       2.8
     143.0      25.0
     144.0       1.4
     145.0      24.2
     146.0       1.4
     155.0      73.9
     156.0       5.6
     157.0      71.6
     158.0       4.9
     171.0      45.0
     172.0       3.1
     173.0      44.0
     174.0       3.0
     185.0       2.6
     187.0       2.6
     201.0      84.0
     202.0       6.0
     203.0      81.6
     204.0       5.9

90 MHz in CDCl3

parameter in acetone

¹H NMR	89.56 MHz
C₆ H₄ Br N O₂	0.041 g : 0.5 ml CDCl₃
p-bromonitrobenzene

    Assign.     Shift(ppm)

      A             8.096
      B             7.694
     
     J(A,B)=9.1HZ

     Hz     ppm     Int.

    733.25   8.188     57
    730.56   8.158    579
    728.44   8.134    203
    726.88   8.117     33
    723.69   8.081    233
    721.44   8.056    902
    718.81   8.027    127
    695.38   7.765    120
    692.75   7.736   1000
    690.50   7.710    273
    688.81   7.692     37
    688.25   7.685     33
    685.81   7.658    202
    683.63   7.634    609
    681.00   7.604     66

¹H NMR	300 MHz
C₆ H₄ Br N O₂	6 mol% in acetone
p-bromonitrobenzene

    Parameter     ppm  Hz

      D(A)         8.19
      D(B)         7.87
       J(A,A')         2.8
       J(A,B)          8.6
       J(A,B')         0.4
       J(A',B)         0.4
       J(A',B')        8.6
       J(B,B')         2.3
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   2464.56   8.215     89
   2461.66   8.206    822
   2459.50   8.198    293
   2454.93   8.183    322
   2452.72   8.176   1000
   2449.86   8.166    118
   2368.14   7.894    118
   2365.28   7.884    999
   2363.07   7.877    322
   2358.51   7.862    293
   2356.34   7.854    823
   2353.45   7.845     89

in CDCl3