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122-04-3

4-硝基苯甲酰氯(122-04-3)Raman光谱

产品名称:4-硝基苯甲酰氯

CAS:122-04-3

分子式:C7H4ClNO3

分子量: 185.56

InChI:InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

InChIKey: SKDHHIUENRGTHK-UHFFFAOYSA-N

Smiles:C(Cl)(=O)C1=CC=C([N+]([O-])=O)C=C1

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    Mass

    MS-IW-3407          
    p-nitrobenzoyl chloride
    C7H4ClNO3           (Mass of molecular ion:    185)
    

       Source Temperature: 220 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          28.0       1.2
          30.0       1.5
          37.0       1.7
          38.0       2.5
          49.0       1.0
          50.0      13.9
          51.0       1.6
          62.0       1.0
          63.0       1.8
          64.0       2.3
          73.0       1.8
          74.0       7.3
          75.0      16.5
          76.0      18.5
          77.0       1.3
          92.0       7.5
         103.0       2.9
         104.0      26.1
         105.0       2.0
         111.0       3.0
         113.0       1.0
         120.0       4.0
         139.0       1.2
         150.0     100.0
         151.0       8.2
    

parameter in acetone

400 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H4 Cl N O3 15 mol% in acetone
    p-nitrobenzoyl chloride
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.36 D(B) 8.42 J(A,A') 2.5 J(A,B) 8.7 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.7 J(B,B') 2.1 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

         Hz     ppm     Int.
    

       2533.66   8.446     51
       2531.56   8.439    371
       2529.43   8.431    155
       2524.69   8.416    251
       2522.50   8.408   1000
       2520.45   8.401    184
       2513.55   8.378    184
       2511.50   8.372   1000
       2509.31   8.364    251
       2504.57   8.349    155
       2502.44   8.341    370
       2500.34   8.334     51
    

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    1H NMR 399.65 MHz
    C7 H4 Cl N O3 saturated in CDCl3
    p-nitrobenzoyl chloride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.344 B 8.295

         Hz     ppm     Int.
    

       3340.58   8.359    401
       3338.26   8.353    178
       3333.62   8.342    270
       3331.42   8.336    926
       3329.47   8.331    219
       3321.04   8.310    229
       3319.09   8.305   1000
       3316.77   8.300    316
       3315.67   8.297     78
       3312.13   8.288    209
       3310.55   8.284    288
       3309.94   8.283    461
       3307.98   8.278    107
    

in CDCl3

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CCl4 solution

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4880 A,200 M,powder

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