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Back ChemicalBook Home>CAS DataBase List>620-22-4More Spectrum> m-Tolunitrile(620-22-4) 13C NMR

620-22-4

m-Tolunitrile(620-22-4) 13C NMR

Product Namem-Tolunitrile

CAS620-22-4

Molecular FormulaC8H7N

Molecular Weight117.15

InChIInChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3

InChIKey BOHCMQZJWOGWTA-UHFFFAOYSA-N

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

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR
    Mass

    MS-NW-0882          
    m-tolunitrile
    C8H7N               (Mass of molecular ion:    117)
    

       Source Temperature: 280 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       2.5
          28.0       1.1
          37.0       2.4
          38.0       4.2
          39.0      11.9
          40.0       1.2
          49.0       1.0
          50.0       5.2
          51.0       5.5
          52.0       2.0
          58.5       1.3
          61.0       2.6
          62.0       4.9
          63.0      10.8
          64.0       5.4
          65.0       2.7
          74.0       1.3
          75.0       3.1
          76.0       2.7
          77.0       1.4
          86.0       1.0
          87.0       1.7
          88.0       2.7
          89.0      21.3
          90.0      33.2
          91.0       5.2
         114.0       1.2
         115.0       1.5
         116.0      59.2
         117.0     100.0
         118.0       8.8
    

90 MHz in CDCl3

parameter in CDCl3

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR

    1H NMR 89.56 MHz
    C8 H7 N 0.04 ml : 0.5 ml CDCl3
    m-tolunitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.47 to 7.34 B 2.386

         Hz     ppm     Int.
    

        671.75   7.501     25
        669.50   7.476     49
        666.44   7.442    277
        665.69   7.433    270
        664.75   7.423    288
        661.56   7.387    503
        659.69   7.366    114
        658.81   7.357    150
        655.63   7.321     56
        654.19   7.305     29
        653.69   7.299     30
        650.88   7.268     36
        213.75   2.387   1000
    

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR

    1H NMR 300 MHz
    C8 H7 N 5.0 mol% in CCl4
    m-tolunitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.345 D(B) 7.313 D(C) 7.393 D(D) 7.409 J(A,B) 7.85 J(A,C) 1.10 J(A,D) 1.82 J(B,C) 7.60 J(B,D) 0.59 J(C,D) 1.64 D(E) 2.39 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

         Hz     ppm     Int.
    

       2223.49   7.412    149
       2222.55   7.408    125
       2221.61   7.405    147
       2216.86   7.390     60
       2214.93   7.383     93
       2213.28   7.378     55
       2210.60   7.369     16
       2208.67   7.362     32
       2206.84   7.356     28
       2204.95   7.350     12
       2202.79   7.343    102
       2201.14   7.337    124
       2199.54   7.332    132
       2198.51   7.328     99
       2193.05   7.310     51
       2192.06   7.307     63
       2185.19   7.284     16
       2184.34   7.281     16
        717.02   2.390   1000
    

in CDCl3

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR

liquid film

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR

4880 A,200 M,liquid

  • m-Tolunitrile(620-22-4) <sup>13</sup>C NMR

m-Tolunitrile(620-22-4) 13C NMR Atlas of Related Products

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