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Back ChemicalBook Home>CAS DataBase List>623-03-0More Spectrum> 4-Chlorobenzonitrile (623-03-0) 13C NMR

4-Chlorobenzonitrile (623-03-0) 13C NMR

Molecular FormulaC7H4ClN

Molecular Weight137.57

InChIInChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

InChIKey GJNGXPDXRVXSEH-UHFFFAOYSA-N

SmilesC(#N)C1=CC=C(Cl)C=C1


  • Mass

    MS-NW-1391          
    p-chlorobenzonitrile
    C7H4ClN             (Mass of molecular ion:    137)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          27.0       1.2
          37.0       2.9
          38.0       2.0
          39.0       1.0
          49.0       2.0
          50.0      11.5
          50.5       2.1
          51.0       7.2
          52.0       1.4
          61.0       1.2
          62.0       1.2
          68.5       2.9
          73.0       2.7
          74.0       4.6
          75.0      11.7
          76.0       6.5
          86.0       1.0
          99.0       1.7
         100.0       2.1
         101.0       2.8
         102.0      30.4
         103.0       2.6
         110.0       2.3
         137.0     100.0
         138.0       8.0
         139.0      32.8
         140.0       2.6
    

90 MHz in CDCl3

parameter in cyclohexane


  • 1H NMR 89.56 MHz
    C7 H4 Cl N 0.038 g : 0.5 ml CDCl3
    p-chlorobenzonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.590 B 7.479

         Hz     ppm     Int.
    

        688.13   7.684     40
        686.69   7.668    339
        685.88   7.659    190
        684.31   7.641    144
        683.00   7.627     24
        680.19   7.595    207
        677.81   7.569   1000
        676.31   7.552    276
        673.25   7.518    263
        671.75   7.501    962
        669.38   7.475    221
        665.25   7.428    138
        663.63   7.410    198
        662.88   7.402    341
        661.38   7.385     45
        146.13   1.632     41
    


  • 1H NMR 300 MHz
    C7 H4 Cl N in cyclohexane
    p-chlorobenzonitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.369 D(B) 7.469 J(A,A') 2.1 J(A,B) 8.4 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 8.4 J(B,B') 2.1 MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)

         Hz     ppm     Int.
    

       2247.78   7.493     77
       2245.67   7.486    544
       2243.72   7.479    217
       2238.95   7.463    294
       2236.93   7.456   1000
       2234.89   7.450    167
       2216.52   7.388    167
       2214.47   7.382   1000
       2212.46   7.375    294
       2207.68   7.359    217
       2205.73   7.352    544
       2203.62   7.345     77
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder



4-Chlorobenzonitrile (623-03-0) 13C NMR Atlas of Related Products

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