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10203-08-4

3,5-二氯苯甲醛(10203-08-4)质谱(MS)

产品名称:3,5-二氯苯甲醛

CAS:10203-08-4

分子式:C7H4Cl2O

分子量: 175.01

InChI:InChI=1S/C7H4Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H

InChIKey: CASRSOJWLARCRX-UHFFFAOYSA-N

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

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    Mass

    MS-NW-6387          
    3,5-dichlorobenzaldehyde
    C7H4Cl2O            (Mass of molecular ion:    174)
    

       Source Temperature: 270 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          18.0       1.7
          28.0       1.5
          29.0       5.5
          35.0       1.0
          36.0       2.5
          37.0       5.1
          38.0       2.8
          49.0       3.2
          50.0      13.4
          51.0       4.6
          54.5       1.2
          55.0       1.4
          60.0       1.4
          61.0       2.8
          62.0       1.6
          63.0       1.1
          72.0       1.3
          73.0       6.8
          74.0      23.3
          75.0      32.6
          76.0       3.2
          84.0       4.5
          85.0       4.9
          86.0       2.1
          87.0       1.9
         108.0       1.3
         109.0      14.2
         110.0       7.6
         111.0      21.8
         112.0       3.7
         113.0       6.0
         145.0      36.1
         146.0       9.7
         147.0      23.0
         148.0       6.6
         149.0       4.1
         150.0       1.1
         173.0     100.0
         174.0      78.5
         175.0      70.2
         176.0      50.1
         177.0      14.5
         178.0       8.3
    

400 MHz in CDCl3

90 MHz in CDCl3

parameter in CS2

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    1H NMR 399.65 MHz
    C7 H4 Cl2 O 0.046 g : 0.5 ml CDCl3
    3,5-dichlorobenzaldehyde
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.933 B 7.747 C 7.604 J(B,C)=2.0HZ.

         Hz     ppm     Int.
    

       3969.77   9.934    820
       3099.18   7.755     33
       3098.63   7.754     29
       3096.61   7.749   1000
       3094.60   7.744    831
       3092.03   7.737     21
       3041.11   7.610    248
       3039.10   7.605    291
       3037.27   7.600    200
    

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    1H NMR 89.56 MHz
    C7 H4 Cl2 O 0.041 g : 0.5 ml CDCl3
    3,5-dichlorobenzaldehyde
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.928 B 7.737 C 7.602 J(B,C)=1.92HZ.

         Hz     ppm     Int.
    

        889.13   9.928    877
        696.63   7.779     26
        696.19   7.774     28
        694.13   7.751    696
        692.19   7.729   1000
        689.63   7.701     33
        684.25   7.641     28
        682.38   7.620    335
        680.38   7.597    318
        678.56   7.577    187
    

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    1H NMR 300 MHz
    C7 H4 Cl2 O 15 mol% in CS2
    3,5-dichlorobenzaldehyde
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.660 D(B) 7.489 D(C) 9.883 J(A,B) 1.93 J(A,C) 0.10 J(B,C) 0.0 BELL,C.L. ET AL. CAN.J.CHEM. 47, 3529 (1969)

         Hz     ppm     Int.
    

       2964.91   9.883    918
       2298.99   7.663    933
       2297.07   7.657   1000
       2248.59   7.495    276
       2246.69   7.489    485
       2244.76   7.483    240
    

in CDCl3

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KBr disc

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