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122-01-0

4-氯苯甲酰氯(122-01-0)质谱(MS)

产品名称:4-氯苯甲酰氯

CAS:122-01-0

分子式:C7H4Cl2O

分子量: 175.01

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

InChIKey: RKIDDEGICSMIJA-UHFFFAOYSA-N

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

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    Mass

    MS-NW-3529          
    p-chlorobenzoyl chloride
    C7H4Cl2O            (Mass of molecular ion:    174)
    

       Source Temperature: 290 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          36.0       1.3
          37.0       2.9
          37.5       1.2
          38.0       4.1
          49.0       1.6
          50.0      14.4
          51.0       5.0
          55.5       1.1
          61.0       1.4
          69.5       1.7
          73.0       2.0
          74.0       7.4
          75.0      27.0
          76.0       7.1
          85.0       3.2
          87.0       1.0
         104.0       1.1
         110.0       1.0
         111.0      41.0
         112.0       3.2
         113.0      13.4
         139.0     100.0
         140.0       7.8
         141.0      31.3
         142.0       2.6
         174.0       5.1
         176.0       3.3
    

parameter in cyclohexane

90 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H4 Cl2 O in cyclohexane
    p-chlorobenzoyl chloride
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.423 D(B) 8.036 J(A,A') 2.3 J(A,B) 8.5 J(A,B') 0.5 J(A',B) 0.5 J(A',B') 8.5 J(B,B') 2.3 MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)

         Hz     ppm     Int.
    

       2417.80   8.059    119
       2415.37   8.051    901
       2413.24   8.044    334
       2408.59   8.029    351
       2406.44   8.021    999
       2404.02   8.013    137
       2233.69   7.446    137
       2231.27   7.438   1000
       2229.11   7.430    351
       2224.47   7.415    334
       2222.34   7.408    901
       2219.90   7.400    119
    

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    1H NMR 89.56 MHz
    C7 H4 Cl2 O 0.04 ml : 0.5 ml CDCl3
    p-chlorobenzoyl chloride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.030 B 7.476

         Hz     ppm     Int.
    

        726.94   8.117     75
        724.50   8.090    749
        722.44   8.067    251
        717.69   8.014    266
        715.56   7.990    996
        713.25   7.964    153
        675.88   7.547    132
        673.56   7.521   1000
        671.38   7.497    287
        669.69   7.478     27
        666.69   7.445    237
        664.56   7.421    737
        662.19   7.394     91
    

in CDCl3

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liquid film

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