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4-Fluorobenzoic acid

Product Name 4-Fluorobenzoic acid

CAS456-22-4

MFC7H5FO2

MW140.11

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  • Mass 

    MS-NW-1562          
p-fluorobenzoic acid
C7H5FO2             (Mass of molecular ion:    140)


       Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV


          18.0       1.9
      27.0       1.0
      28.0       1.4
      31.0       2.7
      37.0       4.4
      38.0       3.4
      39.0       3.7
      44.0       1.0
      45.0       4.5
      47.5       2.3
      49.0       2.3
      50.0      14.6
      51.0       6.9
      53.0       1.0
      56.0       2.8
      57.0       4.7
      61.0       2.7
      61.5       2.4
      62.0       2.9
      63.0       3.4
      68.0       5.6
      69.0       7.9
      70.0       4.9
      73.0       2.3
      74.0       8.9
      75.0      28.0
      76.0       3.0
      83.0       2.4
      84.0       1.2
      91.0       1.0
      92.0       1.3
      93.0       1.8
      94.0       6.3
      95.0      69.3
      96.0       7.1
     112.0       1.8
     123.0     100.0
     124.0       7.5
     140.0      65.8
     141.0       5.3

400 MHz in DMSO-d6

in DMSO_d6

90 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C7 H5 F O2 0.039 g : 0.5 ml DMSO-d6
    p-fluorobenzoic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            13.1
      B             8.046
      C             7.342
  

         Hz     ppm     Int.


       5240.17  13.112     58
   3225.77   8.072     68
   3223.00   8.065    486
   3220.65   8.059    195
   3217.23   8.051    530
   3216.16   8.048    282
   3215.09   8.045    272
   3214.02   8.043    546
   3210.60   8.034    191
   3208.25   8.028    497
   3205.47   8.021     65
   2945.85   7.372     66
   2943.07   7.365    549
   2940.93   7.359    191
   2937.09   7.350    117
   2936.23   7.348    208
   2934.10   7.342   1000
   2931.96   7.337    219
   2927.26   7.325    160
   2925.12   7.320    483
   2922.34   7.313     63


  • 1HNMR (400 MHz, DMSO) δ 13.06 (s, 1H), 8.01 (dd, J = 5.64, 5.6 Hz, 1H), 7.32 (t, J = 8.88 Hz, 1H);


  • 1H NMR 89.56 MHz
    C7 H5 F O2 0.040 g : 0.5 ml DMSO-d6
    p-fluorobenzoic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            13.
      B             8.031
      C             7.329
     
     J(B,C)=9.0HZ
     J(B,F-19)=5.6HZ
     J(C,F-19)=9.0HZ
  

         Hz     ppm     Int.


       1168.09  13.043     50
    729.99   8.151     48
    727.17   8.120    446
    724.95   8.095    161
    721.53   8.057    475
    720.42   8.044    213
    719.31   8.032    200
    718.12   8.019    602
    716.15   7.997     52
    714.78   7.982    173
    712.56   7.957    574
    709.74   7.925     72
    667.61   7.455     72
    664.79   7.423    604
    662.57   7.399    171
    658.64   7.355     94
    657.96   7.347    150
    655.91   7.324   1000
    653.77   7.300    185
    649.07   7.248    136
    646.94   7.224    433
    644.12   7.193     49

in DMSO_d6

DMSO-d6


  • 13CNMR (100MHz, DMSO) δ 166.85, 166.63, 164.14, 132.61, 132.52, 127.84, 127.81, 116.18 , 115.96.



KBr disc



nujol mull



4880 A,200 M,powder



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