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50-84-0

2,4-二氯苯甲酸(50-84-0)质谱(MS)

产品名称:2,4-二氯苯甲酸

CAS:50-84-0

分子式:C7H4Cl2O2

分子量: 191.01

InChI:InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

InChIKey: ATCRIUVQKHMXSH-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(Cl)C=C1Cl

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    Mass

    MS-NW-1858          
    2,4-dichlorobenzoic acid
    C7H4Cl2O2           (Mass of molecular ion:    190)
    

       Source Temperature: 250 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          17.0       1.4
          18.0       6.5
          36.0       2.1
          37.0       5.2
          38.0       2.6
          39.0       1.2
          44.0       4.5
          45.0       3.9
          49.0       3.0
          50.0       9.7
          51.0       3.0
          53.0       1.7
          54.5       3.0
          55.0       3.5
          55.5       1.3
          56.0       1.0
          60.0       1.0
          61.0       2.1
          62.0       1.8
          63.0       5.1
          72.0       1.4
          72.5       2.2
          73.0       7.8
          73.5       1.4
          74.0      21.5
          75.0      21.2
          76.0       2.0
          81.0       4.6
          82.0       3.1
          84.0       5.3
          85.0       3.3
          86.0       2.0
          86.5       2.4
          87.0       1.6
          87.5       1.8
          98.0       1.7
          99.0       3.8
         101.0       1.4
         108.0       1.4
         109.0      15.6
         110.0       9.3
         111.0      11.0
         112.0       3.3
         113.0       2.1
         139.0       3.5
         141.0       1.2
         145.0      25.5
         146.0       3.8
         147.0      16.6
         148.0       2.3
         149.0       2.7
         156.0       2.6
         158.0       1.0
         162.0       3.4
         164.0       2.1
         173.0     100.0
         174.0       7.7
         175.0      64.6
         176.0       5.3
         177.0      10.6
         190.0      60.5
         191.0       4.9
         192.0      40.3
         193.0       3.1
         194.0       6.4
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C7 H4 Cl2 O2 0.040 g : 0.5 ml CDCl3
    2,4-dichlorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.5 B 7.843 C 7.707 D 7.532

         Hz     ppm     Int.
    

       1213.33  13.548     60
        707.72   7.903    586
        699.38   7.810   1000
        691.23   7.719    697
        689.21   7.696    798
        678.40   7.575    594
        676.29   7.552    438
        673.45   7.520     29
        670.06   7.482    327
        667.96   7.459    268
    

in DMSO-d6

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KBr disc

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nujol mull

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4880 A,100M,powder

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