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121-91-5

间苯二甲酸(121-91-5)ESR图谱

产品名称:间苯二甲酸

CAS:121-91-5

分子式:C8H6O4

分子量: 166.13

InChI:InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N

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

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    Mass

    MS-NW-8142          
    isophthalic acid
    C8H6O4              (Mass of molecular ion:    166)
    

       Source Temperature: 150 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          18.0       1.9
          27.0       1.4
          28.0       1.5
          37.0       1.5
          38.0       2.8
          39.0      10.3
          44.0       1.3
          45.0       3.6
          50.0      12.6
          51.0       9.9
          52.0       2.8
          53.0       2.4
          63.0       1.7
          64.0       1.3
          65.0      35.2
          66.0       3.6
          73.0       1.1
          74.0       6.5
          75.0       8.2
          76.0       9.1
          77.0       7.2
          78.0       1.0
          92.0       1.4
          93.0       5.3
         103.0       2.2
         104.0       1.3
         105.0       2.6
         121.0      33.8
         122.0       3.2
         138.0       1.0
         149.0     100.0
         150.0       9.0
         166.0      83.3
         167.0       7.7
         168.0       1.1
    

90 MHz in DMSO-d6

400 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C8 H6 O4 0.049 g : 0.5 ml DMSO-d6
    isophthalic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13. B 8.551 C 8.212 D 7.683

         Hz     ppm     Int.
    

       1184.16  13.222    108
        767.50   8.570    384
        766.22   8.556    786
        764.51   8.537    558
        741.27   8.277    595
        740.67   8.271    693
        739.65   8.259    544
        738.88   8.251    563
        733.41   8.190    936
        731.62   8.170   1000
        695.13   7.762    464
        692.14   7.729     30
        691.37   7.720     30
        688.04   7.683    398
        687.52   7.677    419
        686.84   7.670    394
        679.75   7.590    261
        679.32   7.586    245
    

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    1H NMR 399.65 MHz
    C8 H6 O4 0.037 g : 0.5 ml DMSO-d6
    isophthalic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.3 B 8.545 C 8.218 D 7.684

         Hz     ppm     Int.
    

       5322.82  13.319    110
       3416.97   8.550    417
       3415.69   8.547    685
       3415.14   8.546    664
       3413.86   8.543    406
       3289.49   8.231    965
       3287.66   8.227    914
       3281.61   8.212    974
       3279.96   8.208   1000
       3079.03   7.705    322
       3078.66   7.704    310
       3074.63   7.694     37
       3070.97   7.685    579
       3067.49   7.676     31
       3066.94   7.675     29
       3063.46   7.666    277
       3063.09   7.665    285
    

in DMSO-d6

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KBr disc

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nujol mull

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TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, RT

TI(III) COMPLEX IN C6H6/C6H5(CH3), Q-BAND, 77K

TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, 77K

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