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Back ChemicalBook Home>CAS DataBase List>789-02-6More Spectrum> O,P'-DDT(789-02-6) 1H NMR

O,P'-DDT(789-02-6) 1H NMR

Product NameO,P'-DDT

CAS789-02-6

Molecular FormulaC14H9Cl5

Molecular Weight354.49

InChIInChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

InChIKey CVUGPAFCQJIYDT-UHFFFAOYSA-N

SmilesC1(Cl)=CC=CC=C1C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl


  • Mass

    MS-NW-7491          
    1,1,1-trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
    C14H9Cl5            (Mass of molecular ion:    352)
    

       Source Temperature: 170 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          36.0       2.4
          39.0       1.2
          50.0       2.7
          51.0       2.6
          62.0       1.3
          63.0       2.0
          73.0       1.2
          74.0       2.6
          75.0       5.6
          76.0       1.0
          81.5       1.4
          82.0       4.0
          82.5       1.8
          86.0       1.2
          87.0       3.0
          87.5       1.6
          88.0       5.0
          93.0       1.0
          98.0       1.1
          99.0       2.9
          99.5       1.6
         100.0       1.9
         101.0       1.5
         105.0       4.7
         105.5       1.8
         106.0       2.9
         110.0       1.4
         111.0       1.5
         123.0       5.6
         123.5       1.1
         124.0       3.5
         125.0       1.2
         135.0       1.4
         136.0       3.5
         137.0       1.4
         138.0       1.5
         141.0       1.0
         149.0       1.1
         150.0       1.3
         151.0       1.0
         163.0       3.4
         164.0       3.6
         165.0      27.8
         166.0       4.2
         170.0       1.6
         171.0       1.8
         172.0       1.3
         173.0       1.4
         174.0       1.6
         175.0       2.2
         176.0       8.6
         177.0       2.0
         199.0      10.2
         200.0       6.0
         201.0       4.4
         202.0       2.0
         206.0       1.2
         208.0       1.3
         210.0       2.6
         211.0       1.5
         212.0       7.5
         213.0       1.5
         214.0       2.4
         235.0     100.0
         236.0      14.9
         237.0      64.4
         238.0       9.1
         239.0      10.7
         240.0       1.7
         246.0      10.7
         247.0       3.0
         248.0       7.3
         249.0       1.8
         250.0       1.3
         281.0       1.8
         282.0       2.4
         283.0       2.2
         284.0       1.9
         316.0       1.8
         317.0       1.5
         318.0       2.6
         319.0       2.0
         320.0       1.3
         321.0       1.1
         352.0       2.8
         354.0       4.5
         356.0       2.8
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C14 H9 Cl5 0.035 g : 0.5 ml CDCl3
    1,1,1-trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.126 B 7.506 C 7.381 D 7.32 E 7.297 F 7.240 G 5.757

         Hz     ppm     Int.
    

       3257.32   8.151    294
       3255.62   8.147    316
       3249.39   8.131    303
       3247.68   8.127    323
       3007.08   7.525    104
       3004.27   7.518    722
       3002.44   7.513    282
       2997.80   7.502    281
       2995.85   7.497    890
       2993.16   7.490    126
       2955.08   7.395    285
       2953.61   7.391    322
       2947.14   7.375    371
       2945.68   7.371    428
       2933.35   7.340    163
       2931.88   7.337    179
       2925.78   7.321    329
       2924.19   7.317    331
       2922.97   7.314    218
       2920.17   7.307   1000
       2918.09   7.302    563
       2916.50   7.298    297
       2913.70   7.291    293
       2911.62   7.286    840
       2908.94   7.279    117
       2904.30   7.268     34
       2900.88   7.259    284
       2899.17   7.255    307
       2892.94   7.239    282
       2891.36   7.235    302
       2885.50   7.221    162
       2883.91   7.217    150
       2300.90   5.758    840
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder



O,P'-DDT(789-02-6) 1H NMR Atlas of Related Products

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