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99-40-1

3,4-二羟基-2'-氯苯乙酮(99-40-1)Raman光谱

分子式:C8H7ClO3

分子量: 186.59

InChI:InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

InChIKey: LWTJEJCZJFZKEL-UHFFFAOYSA-N

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

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    Mass

    MS-NW-0206          
    2-chloro-3',4'-dihydroxyacetophenone
    C8H7ClO3            (Mass of molecular ion:    186)
    

       Source Temperature: 210 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          27.0       3.4
          29.0       1.3
          38.0       1.5
          39.0       2.9
          42.0       1.1
          49.0       1.4
          50.0       3.9
          51.0       7.5
          52.0       5.0
          53.0       4.6
          55.0       4.6
          62.0       2.5
          63.0       4.8
          65.0       1.3
          68.5       1.0
          77.0       3.3
          79.0       1.5
          80.0       1.2
          81.0       8.9
          91.0       1.5
         107.0       1.0
         108.0       2.2
         109.0      21.4
         110.0       2.0
         123.0       5.6
         136.0       2.2
         137.0     100.0
         138.0       8.0
         152.0       1.4
         186.0      18.9
         187.0       1.9
         188.0       6.4
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H7 Cl O3 0.039 g : 0.5 ml DMSO-d6
    2-chloro-3',4'-dihydroxyacetophenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.403 B 7.381 C 6.855 D 5.023

         Hz     ppm     Int.
    

       2964.32   7.418    128
       2962.19   7.412    163
       2956.09   7.397    118
       2953.95   7.392    222
       2950.59   7.383    358
       2948.46   7.378    219
       2743.84   6.866    263
       2735.60   6.845    248
       2007.45   5.024   1000
    

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    1H NMR 89.56 MHz
    C8 H7 Cl O3 0.040 g : 0.5 ml DMSO-d6
    2-chloro-3',4'-dihydroxyacetophenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 10.00 B *1 9.41 C 7.39 D 7.36 E 6.849 F 4.996

         Hz     ppm     Int.
    

        896.04  10.005     73
        842.72   9.410     71
        667.97   7.459     80
        665.77   7.434    143
        664.53   7.420     36
        664.09   7.416     38
        661.23   7.384    211
        659.18   7.361    441
        656.84   7.335     62
        617.21   6.892    194
        615.01   6.868     51
        610.84   6.821     50
        610.03   6.812     32
        608.50   6.795    142
        447.51   4.997   1000
        444.43   4.963     38
    

KBr disc

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nujol mull

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4880 A,100M,powder

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