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4519-39-5

2,3-二氟苯甲酸(4519-39-5)核磁图(1HNMR)

产品名称:2,3-二氟苯甲酸

CAS:4519-39-5

分子式:C7H4F2O2

分子量: 158.1

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

InChIKey: JLZVIWSFUPLSOR-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(F)=C1F

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    Mass

    MS-NW-9629          
    2,3-difluorobenzoic acid
    C7H4F2O2            (Mass of molecular ion:    158)
    

       Source Temperature: 120 °C
       Sample Temperature:  80 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       7.1
          31.0       1.2
          37.0       1.0
          45.0       2.0
          50.0       2.2
          57.0       1.7
          61.0       1.5
          62.0       3.3
          63.0      15.1
          64.0       1.1
          65.0       1.1
          68.0       2.4
          69.0       1.1
          70.5       2.5
          74.0       1.7
          75.0       1.5
          81.0       1.5
          82.0       1.1
          88.0       2.3
          92.0       1.0
          93.0       2.3
          94.0       5.1
         101.0       1.1
         110.0       1.1
         112.0       2.0
         113.0      36.3
         114.0       4.7
         130.0       1.8
         138.0       3.9
         139.0       1.1
         141.0      97.8
         142.0       7.5
         158.0     100.0
         159.0       7.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H4 F2 O2 0.034 g : 0.5 ml DMSO-d6
    2,3-difluorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.6 B 7.70 C 7.329

         Hz     ppm     Int.
    

       5437.01  13.605     32
       3096.44   7.748     50
       3094.97   7.745     49
       3092.29   7.738     56
       3091.80   7.737     57
       3087.16   7.725    172
       3085.45   7.721    421
       3084.47   7.718    525
       3082.52   7.714    213
       3079.83   7.707    319
       3078.13   7.703   1000
       3076.42   7.698    840
       3074.71   7.694    360
       3072.02   7.687    271
       3070.07   7.682    778
       3068.12   7.678    423
       3066.41   7.673    255
       3060.55   7.659    211
       3058.84   7.654    160
       2939.94   7.357    218
       2938.23   7.353    257
       2935.06   7.345    229
       2933.35   7.340    274
       2931.64   7.336    370
       2930.18   7.332    415
       2926.76   7.324    324
       2925.29   7.320    353
       2923.58   7.316    216
       2921.88   7.312    199
       2918.70   7.304    165
       2917.24   7.300    169
    

KBr disc

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nujol mull

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