104-85-8

p-Tolunitrile(104-85-8) ¹H NMR

Product Namep-Tolunitrile

CAS 104-85-8

Molecular FormulaC8H7N

Molecular Weight117.15

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

InChIKey VCZNNAKNUVJVGX-UHFFFAOYSA-N

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

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p-Tolunitrile(104-85-8) <sup>1</sup>H NMR
Mass

MS-NW-0881          
p-tolunitrile
C8H7N               (Mass of molecular ion:    117)

   Source Temperature: 290 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       2.7
      37.0       2.6
      38.0       3.6
      39.0      10.4
      41.0       1.1
      50.0       5.2
      51.0       5.6
      52.0       2.0
      61.0       2.5
      62.0       4.8
      63.0      10.6
      64.0       5.3
      65.0       2.6
      74.0       1.3
      75.0       2.6
      76.0       2.3
      77.0       1.1
      87.0       1.6
      88.0       2.7
      89.0      19.5
      90.0      30.1
      91.0       4.9
     114.0       1.1
     115.0       1.6
     116.0      57.7
     117.0     100.0
     118.0       9.2

parameter in CDCl3

p-Tolunitrile(104-85-8) <sup>1</sup>H NMR

¹H NMR	300 MHz
C₈ H₇ N	5.1 mol% in CCl₄
p-tolunitrile

    Parameter     ppm  Hz

      D(A)         7.225
      D(B)         7.465
       J(A,A')         1.92
       J(A,B)          7.93
       J(A,B')         0.56
       J(A',B)         0.56
       J(A',B')        7.93
       J(B,B')         1.79
     
      D(C)         2.41
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2245.73   7.486     29
   2243.94   7.480    173
   2242.06   7.474     69
   2237.49   7.458     77
   2235.52   7.452    220
   2233.82   7.446     40
   2173.21   7.244     40
   2171.52   7.238    222
   2169.54   7.232     77
   2164.98   7.217     69
   2163.10   7.210    172
   2161.35   7.204     29
    722.98   2.410   1000

in CDCl3