350-46-9

对氟硝基苯(350-46-9)ESR图谱

产品名称:对氟硝基苯

CAS:350-46-9

分子式:C6H4FNO2

分子量: 141.1

InChI:InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

InChIKey: WFQDTOYDVUWQMS-UHFFFAOYSA-N

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

Mass

MS-NW-1000          
p-fluoronitrobenzene
C6H4FNO2            (Mass of molecular ion:    141)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      18.0       1.4
      28.0       5.1
      30.0      12.9
      31.0       3.0
      37.0       2.7
      38.0       2.5
      39.0       2.4
      45.0       1.1
      49.0       1.7
      50.0      12.3
      51.0       6.9
      56.0       1.4
      57.0       8.8
      61.0       2.4
      62.0       2.2
      63.0       2.7
      68.0       5.4
      69.0       9.8
      73.0       1.7
      74.0       8.4
      75.0      55.1
      76.0       4.6
      81.0       1.3
      82.0       1.3
      83.0      22.5
      84.0       1.5
      92.0       1.2
      93.0       1.9
      94.0       5.9
      95.0     100.0
      96.0       6.7
     111.0      30.1
     112.0       1.9
     125.0       3.9
     141.0      86.0
     142.0       6.1

parameter neat

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ F N O₂	neat
p-fluoronitrobenzene

    Parameter     ppm  Hz

      D(A)         8.26
      D(B)         7.24
      D(X)         9.50
       J(A,A')         2.8
       J(A,B)          9.2
       J(A,B')         0.3
       J(A,X)          4.9
       J(A',B)         0.3
       J(A',B')        9.2
       J(A',X)         4.9
       J(B,B')         2.8
       J(B,X)          8.2
       J(B',X)         8.2
     
     DISCHLER,B. Z.NATURFORSCH. 20 A, 888 (1965)
     F-19 REFERENCE : FLUOROBENZENE, SOLVENT : CCL4, SUHR,H. BER.BUNSENGES.
     PHYS.CHEM. 68, 169 (1964)

     Hz     ppm     Int.

   2488.58   8.295     90
   2485.21   8.284    861
   2483.01   8.277    422
   2481.71   8.272    401
   2480.26   8.268    397
   2478.89   8.263    437
   2478.06   8.260    420
   2475.83   8.253    937
   2473.70   8.246    274
   2472.44   8.241    170
   2470.87   8.236   1000
   2468.13   8.227    135
   2184.08   7.280     97
   2180.72   7.269    913
   2178.50   7.262    294
   2173.59   7.245    493
   2172.59   7.242    996
   2171.37   7.238    939
   2169.72   7.232    292
   2168.00   7.227    113
   2164.63   7.215    475
   2163.16   7.211    761
   2160.35   7.201    132

¹H NMR	89.56 MHz
C₆ H₄ F N O₂	0.02 ml : 0.5 ml CDCl₃
p-fluoronitrobenzene

    Assign.     Shift(ppm)

      A             8.291
      B             7.238

     Hz     ppm     Int.

    748.63   8.359    706
    746.25   8.333    335
    743.88   8.306    725
    741.56   8.281    503
    739.31   8.255    814
    736.88   8.228    337
    734.69   8.204    733
    654.94   7.313    867
    652.56   7.287    328
    651.50   7.275    243
    650.50   7.264    243
    647.19   7.227   1000
    645.56   7.209    786
    640.13   7.148    283
    637.94   7.124    616

in CDCl3