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616-76-2

5-甲酰水杨酸(616-76-2)红外图谱(IR2)

产品名称:5-甲酰水杨酸

CAS:616-76-2

分子式:C8H6O4

分子量: 166.13

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

InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N

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

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    Mass

    MS-IW-0084          
    5-formyl-2-hydroxybenzoic acid
    C8H6O4              (Mass of molecular ion:    166)
    

       Source Temperature: 230 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          38.0       1.5
          39.0       4.3
          46.0       1.7
          51.0       1.0
          53.0       3.1
          55.0       2.1
          61.0       1.0
          62.0       2.4
          63.0       6.5
          64.0       4.0
          65.0       2.9
          74.0       1.3
          79.0       5.0
          91.0       6.0
          92.0       8.2
          93.0       1.4
         119.0      22.7
         120.0      12.3
         121.0       3.4
         122.0       1.0
         147.0      39.0
         148.0     100.0
         149.0      12.0
         150.0       1.4
         166.0      67.2
         167.0       6.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H6 O4 0.032 g : 0.5 ml DMSO-d6
    5-formyl-2-hydroxybenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12. B 9.905 C 8.366 D 8.023 E 7.145 J(C,D)=2.1HZ J(D,E)=8.6HZ

         Hz     ppm     Int.
    

       3958.71   9.906   1000
       3344.80   8.370    585
       3342.66   8.364    603
       3212.31   8.038    349
       3210.18   8.033    363
       3206.54   8.024     22
       3203.77   8.017    384
       3201.63   8.012    396
       2859.73   7.156    504
       2851.19   7.135    480
    

in DMSO-d6

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KBr disc

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nujol mull

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