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96-99-1

4-氯-3-硝基苯甲酸(96-99-1)红外图谱(IR1)

产品名称:4-氯-3-硝基苯甲酸

CAS:96-99-1

分子式:C7H4ClNO4

分子量: 201.56

InChI:InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1616          
    4-chloro-3-nitrobenzoic acid
    C7H4ClNO4           (Mass of molecular ion:    201)
    

       Source Temperature: 200 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          17.0       1.7
          18.0       7.3
          27.0       1.4
          28.0       2.0
          29.0       1.4
          30.0      60.2
          36.0       1.5
          37.0       6.4
          38.0       5.1
          39.0       6.1
          44.0       2.4
          45.0       7.5
          46.0       1.4
          49.0       3.4
          50.0      16.5
          51.0      11.6
          52.0       1.4
          53.0       5.1
          55.0       1.4
          60.0       1.1
          61.0       4.1
          62.0       4.7
          63.0      17.3
          64.0       3.1
          72.0       1.4
          73.0      24.1
          74.0      29.6
          75.0      42.9
          76.0       4.7
          79.0       1.1
          84.0       6.5
          85.0       3.7
          86.0       2.5
          87.0       3.9
          89.0       1.3
          90.0       1.3
          91.0       2.8
          92.0       2.1
          98.0       1.5
          99.0      86.8
         100.0       5.2
         101.0      28.0
         102.0       2.2
         103.0       1.7
         107.0       2.0
         108.0       1.7
         109.0       9.2
         110.0      13.8
         111.0       5.5
         112.0       4.5
         113.0       1.0
         115.0      28.2
         116.0       1.6
         117.0       9.2
         126.0       4.3
         127.0       3.1
         128.0       1.6
         129.0       1.0
         137.0       2.7
         138.0       8.6
         139.0       4.2
         140.0       2.9
         141.0       1.0
         143.0       8.7
         145.0       3.0
         154.0       1.5
         155.0      14.9
         156.0       4.0
         157.0       5.4
         158.0       1.2
         171.0      34.3
         172.0       2.9
         173.0      11.5
         184.0       5.4
         185.0       3.7
         186.0       2.2
         187.0       1.3
         201.0     100.0
         202.0       8.2
         203.0      33.6
         204.0       2.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H4 Cl N O4 0.038 g : 0.5 ml DMSO-d6
    4-chloro-3-nitrobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.4 B 8.496 C 8.189 D 7.914

         Hz     ppm     Int.
    

       3396.48   8.499    934
       3394.53   8.494    975
       3278.32   8.203    485
       3276.37   8.199    445
       3270.02   8.183    537
       3267.82   8.177    549
       3166.99   7.925   1000
       3162.84   7.915     37
       3158.69   7.904    858
       3154.79   7.894     28
    

KBr disc

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nujol mull

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4880 A,200 M,powder

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