對甲基苯甲酰氯(874-60-2)核磁圖(¹HNMR)

產品名稱:對甲基苯甲酰氯

CAS:874-60-2

分子式:C8H7ClO

分子量: 154.59

InChI:InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

InChIKey: NQUVCRCCRXRJCK-UHFFFAOYSA-N

Smiles:C(Cl)(=O)C1=CC=C(C)C=C1

Mass

MS-NW-2941          
p-toluoyl chloride
C8H7ClO             (Mass of molecular ion:    154)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      38.0       1.7
      39.0       7.1
      41.0       1.9
      43.0       1.0
      45.0       1.9
      46.0       3.8
      50.0       3.2
      51.0       3.2
      59.0       1.0
      59.5       1.1
      61.0       1.0
      62.0       2.3
      63.0       6.0
      64.0       1.7
      65.0      13.8
      89.0       4.5
      90.0       2.4
      91.0      44.0
      92.0       3.6
     119.0     100.0
     120.0       8.8
     154.0       4.3
     156.0       1.4

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₈ H₇ Cl O	5.0 mol% in CCl₄
p-toluoyl chloride

    Parameter     ppm  Hz

      D(A)         7.245
      D(B)         7.947
       J(A,A')         1.98
       J(A,B)          8.11
       J(A,B')         0.51
       J(A',B)         0.51
       J(A',B')        8.11
       J(B,B')         1.97
     
      D(C)         2.44
     
     YAMAMOTO,0. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2390.43   7.968     30
   2388.48   7.962    193
   2386.52   7.955     72
   2381.91   7.940     75
   2379.95   7.933    211
   2378.00   7.927     33
   2179.66   7.266     33
   2177.71   7.259    211
   2175.76   7.253     75
   2171.09   7.237     72
   2169.19   7.231    193
   2167.19   7.224     30
    731.99   2.440   1000

¹H NMR	89.56 MHz
C₈ H₇ Cl O	0.05 ml : 0.5 ml CDCl₃
p-toluoyl chloride

    Assign.     Shift(ppm)

      A             7.962
      B             7.277
      C             2.425

     Hz     ppm     Int.

    720.06   8.040     32
    717.81   8.015    290
    716.13   7.997     99
    711.50   7.945     97
    709.50   7.923    388
    707.63   7.902     62
    657.75   7.345     39
    655.88   7.324    264
    655.25   7.317    302
    654.63   7.310    183
    653.88   7.302    111
    653.19   7.294     83
    649.06   7.248     84
    648.56   7.242     96
    647.88   7.235    154
    647.25   7.228    243
    646.56   7.220    203
    644.63   7.198     31
    217.31   2.427   1000

in CDCl3