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455-40-3

3,5-二氟苯甲酸(455-40-3)质谱(MS)

产品名称:3,5-二氟苯甲酸

CAS:455-40-3

分子式:C7H4F2O2

分子量: 158.1

InChI:InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N

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

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    Mass

    MS-KW-0555          
    3,5-difluorobenzoic acid
    C7H4F2O2            (Mass of molecular ion:    158)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          31.0       2.8
          37.0       1.8
          38.0       1.1
          45.0       4.3
          50.0       4.4
          51.0       1.3
          56.0       1.4
          56.5       1.0
          57.0       3.6
          61.0       3.2
          62.0       5.6
          63.0      25.2
          64.0       1.9
          68.0       4.3
          69.0       2.4
          70.5       3.9
          73.0       1.0
          74.0       3.4
          75.0       2.7
          81.0       3.3
          82.0       1.3
          87.0       1.1
          88.0       2.9
          92.0       1.6
          93.0       3.7
          94.0       3.8
         101.0       1.9
         112.0       4.3
         113.0      72.8
         114.0       9.5
         130.0       1.4
         140.0       1.2
         141.0     100.0
         142.0       7.7
         158.0      81.9
         159.0       6.4
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C7H4F2O2 0.038 g : 0.5 ml CDCl3
    3,5-difluorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.6 B 7.620 C 7.077

         Hz     ppm     Int.
    

       4626.55  11.573     42
       3057.62   7.649    111
       3055.24   7.643    204
       3052.86   7.637    213
       3050.66   7.631    922
       3049.38   7.628    683
       3048.28   7.625   1000
       3047.18   7.623    618
       3044.25   7.615    630
       3043.15   7.613    987
       3042.05   7.610    630
       3040.77   7.607    858
       3038.39   7.601    158
       3036.01   7.595    157
       3033.81   7.589     71
       2839.64   7.103    234
       2837.26   7.097    400
       2834.88   7.092    219
       2831.22   7.082    465
       2828.83   7.076    773
       2826.45   7.070    388
       2822.79   7.061    240
       2820.22   7.055    382
       2817.84   7.049    187
    

in CDCl3

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KBr disk

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Nujol

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