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返回ChemicalBook首页>CAS数据库列表>10130-89-9更多图谱> 4-(氯磺酰)苯甲酸(10130-89-9)核磁图(1HNMR)

10130-89-9

4-(氯磺酰)苯甲酸(10130-89-9)核磁图(1HNMR)

分子式:C7H5ClO4S

分子量: 220.63

InChI:InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey: PTCSSXYPZOFISK-UHFFFAOYSA-N

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

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    Mass

    MS-NW-7908          
    p-(chlorosulfonyl)benzoic acid
    C7H5ClO4S           (Mass of molecular ion:    220)
    

       Source Temperature: 110 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          18.0       2.3
          27.0       1.7
          28.0       2.4
          36.0       3.0
          37.0       1.8
          38.0       4.0
          39.0      10.9
          45.0       4.0
          48.0       1.4
          49.0       1.1
          50.0      20.9
          51.0      11.2
          52.0       1.9
          53.0       2.9
          62.0       1.3
          63.0       3.0
          64.0       2.6
          65.0      60.1
          66.0       3.8
          69.0       1.6
          73.0       1.7
          74.0       8.1
          75.0      13.3
          76.0      17.1
          77.0       3.8
          81.0       1.2
          92.0       1.3
          93.0       8.0
         103.0       5.1
         104.0       6.2
         105.0       2.9
         111.0       2.4
         113.0       1.1
         120.0       1.2
         121.0      90.9
         122.0       9.2
         139.0       5.0
         141.0       1.9
         156.0       2.5
         169.0       1.1
         185.0     100.0
         186.0       9.2
         187.0       5.8
         203.0       1.6
         219.0      23.5
         220.0       2.2
         221.0       8.6
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H5 Cl O4 S 0.029 g : 0.5 ml DMSO-d6
    p-(chlorosulfonyl)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.6 B 7.952 C 7.750

         Hz     ppm     Int.
    

       5464.33  13.673     24
       5443.39  13.621    187
       5442.75  13.619    187
       5441.46  13.616    184
       5420.95  13.565     24
       3185.39   7.971     56
       3183.68   7.967    142
       3181.97   7.962    717
       3181.54   7.961    669
       3180.26   7.958    389
       3177.27   7.951    102
       3175.35   7.946    292
       3173.42   7.941   1000
       3115.09   7.795     23
       3106.54   7.774     28
       3102.48   7.763    169
       3100.98   7.760    877
       3099.27   7.755    424
       3094.36   7.743    268
       3092.44   7.738    818
    

in DMSO-d6

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KBr disc

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nujol mull

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