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5106-98-9

4-氯水杨酸(5106-98-9)红外图谱(IR2)

产品名称:4-氯水杨酸

CAS:5106-98-9

分子式:C7H5ClO3

分子量: 172.57

InChI:InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(Cl)C=C1O

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    Mass

    MS-IW-4115          
    4-chlorosalicylic acid
    C7H5ClO3            (Mass of molecular ion:    172)
    

       Source Temperature: 120 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          28.0       1.0
          37.0       1.7
          38.0       2.8
          39.0       3.9
          45.0       2.6
          49.0       2.1
          50.0       2.0
          51.0       1.9
          53.0       5.1
          54.0       1.0
          61.0       3.1
          62.0       5.8
          63.0      21.1
          64.0       3.2
          68.0       1.0
          72.0       1.4
          73.0       5.3
          74.0       1.6
          75.0       2.2
          77.0       2.7
          91.0       2.6
          98.0      11.7
          99.0       6.0
         100.0       4.2
         101.0       1.9
         126.0      43.5
         127.0       4.9
         128.0      14.7
         129.0       1.5
         139.0       1.1
         154.0     100.0
         155.0      11.2
         156.0      34.0
         157.0       3.7
         172.0      48.9
         173.0       3.9
         174.0      15.9
         175.0       1.2
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H5 Cl O3 0.041 g : 0.5 ml DMSO-d6
    4-chlorosalicylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11. B 7.808 C 7.074 D 6.992

         Hz     ppm     Int.
    

       3129.19   7.830     23
       3125.13   7.820    858
       3121.07   7.810     39
       3116.58   7.799    896
       3112.52   7.789     25
       2828.32   7.077    854
       2826.19   7.072   1000
       2799.69   7.006    625
       2797.55   7.001    555
       2793.71   6.991     37
       2791.14   6.984    591
       2789.00   6.979    519
    

in DMSO-d6

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KBr disc

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nujol mull

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