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99-96-7

对羟基苯甲酸(99-96-7)核磁图(13CNMR)

产品名称:对羟基苯甲酸

CAS:99-96-7

分子式:C7H6O3

分子量: 138.12

InChI:InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N

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

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    Mass

    MS-NW-2002          
    p-hydroxybenzoic acid
    C7H6O3              (Mass of molecular ion:    138)
    

       Source Temperature: 200 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          18.0       1.2
          27.0       2.3
          28.0       2.2
          29.0       1.2
          31.0       1.0
          37.0       2.4
          38.0       4.3
          39.0      16.7
          40.0       1.3
          45.0       1.5
          46.0       1.6
          50.0       2.4
          51.0       1.6
          53.0       3.6
          55.0       4.7
          60.5       1.1
          61.0       1.6
          62.0       3.0
          63.0       6.0
          64.0       2.7
          65.0      21.9
          66.0       2.1
          74.0       1.3
          81.0       2.2
          92.0       2.0
          93.0      24.5
          94.0       2.3
         110.0       1.4
         121.0     100.0
         122.0       7.9
         138.0      89.9
         139.0       7.1
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C7 H6 O3 0.047 g : 0.5 ml DMSO-d6
    p-hydroxybenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 12.4 B *1 10.2 C 7.80 D 6.84

         Hz     ppm     Int.
    

        913.71  10.203     36
        705.90   7.882     86
        703.16   7.852    850
        701.11   7.829    237
        698.97   7.805     45
        698.38   7.798     46
        696.41   7.776    256
        694.27   7.753    956
        691.63   7.723    117
        618.65   6.908    109
        615.92   6.878   1000
        613.87   6.855    266
        611.82   6.832     49
        611.22   6.825     38
        610.71   6.820     39
        609.17   6.802    220
        607.03   6.778    763
        604.38   6.749     97
    

in D2O

in DMSO-d6

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KBr disc

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nujol mull

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4880 A,200 M,powder

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OXIDATION WITH CERIC SULPHATE IN H2SO4

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