933-88-0

邻甲基苯甲酰氯(933-88-0)核磁图(¹HNMR)

产品名称:邻甲基苯甲酰氯

CAS:933-88-0

分子式:C8H7ClO

分子量: 154.59

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

InChIKey: GPZXFICWCMCQPF-UHFFFAOYSA-N

Smiles:C(Cl)(=O)C1=CC=CC=C1C

Mass

MS-NW-2936          
o-toluoyl chloride
C8H7ClO             (Mass of molecular ion:    154)

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

      28.0       1.1
      36.0       1.1
      37.0       1.0
      38.0       1.8
      39.0       8.2
      41.0       1.7
      45.0       1.9
      45.5       3.9
      50.0       2.9
      51.0       3.4
      52.0       1.0
      59.0       2.1
      59.5       1.6
      61.0       1.2
      62.0       2.7
      63.0       7.0
      64.0       2.0
      65.0      14.7
      89.0       5.7
      90.0       4.1
      91.0      50.7
      92.0       4.0
     118.0       1.1
     119.0     100.0
     120.0       8.9
     154.0       4.5
     156.0       1.4

400 MHz in CDCl3

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ Cl O	0.03 ml : 0.5 ml CDCl₃
o-toluoyl chloride

    Assign.     Shift(ppm)

      A             8.205
      B             7.497
      C             7.339
      D             7.278
      E             2.554

     Hz     ppm     Int.

   3283.94   8.218    144
   3282.47   8.214    143
   3275.88   8.197    149
   3274.54   8.194    146
   3005.37   7.521     74
   3003.91   7.517     75
   2997.80   7.502    162
   2996.46   7.498    158
   2990.23   7.483    105
   2988.89   7.479    104
   2941.41   7.360     74
   2940.92   7.359     87
   2940.19   7.357     89
   2939.58   7.356     76
   2933.47   7.341    132
   2932.86   7.339    144
   2932.13   7.337    136
   2926.03   7.322     60
   2925.42   7.320     71
   2924.80   7.319     69
   2924.07   7.317     60
   2912.60   7.288    144
   2911.87   7.287    155
   2911.25   7.285    133
   2905.03   7.269    117
   2904.30   7.268    129
   2903.69   7.266    110
   1021.00   2.555   1000

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

    Assign.     Shift(ppm)

      A             8.19
      B             7.50
      C             7.34
      D             7.28
      E             2.549
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    738.75   8.249     64
    737.44   8.235     89
    737.06   8.230     89
    731.56   8.169     80
    731.00   8.163     84
    729.25   8.143    124
    678.81   7.580     34
    673.06   7.516     91
    672.06   7.505     49
    670.94   7.492     44
    669.19   7.472     45
    666.06   7.438    185
    664.19   7.417    194
    662.06   7.393    125
    661.69   7.389    117
    656.81   7.334     54
    655.19   7.316    207
    654.63   7.310    247
    649.13   7.248     56
    648.44   7.241     78
    647.69   7.232     69
    646.88   7.223     66
    646.31   7.217     60
    645.69   7.210     61
    645.13   7.204     44
    228.38   2.551   1000

¹H NMR	300 MHz
C₈ H₇ Cl O	5.1 mol% in CCl₄
o-toluoyl chloride

    Parameter     ppm  Hz

      D(A)         7.233
      D(B)         7.437
      D(C)         7.298
      D(D)         8.172
       J(A,B)          7.69
       J(A,C)          1.31
       J(A,D)          0.42
       J(B,C)          7.43
       J(B,D)          1.38
       J(C,D)          8.07
     
      D(E)         2.560
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2456.25   8.188     65
   2455.04   8.183     69
   2448.25   8.161     69
   2447.05   8.157     73
   2239.89   7.466     33
   2238.54   7.462     33
   2232.42   7.441     83
   2230.96   7.437     83
   2224.90   7.416     61
   2223.49   7.412     59
   2197.47   7.325     50
   2196.11   7.320     60
   2189.48   7.298     62
   2188.12   7.294     69
   2182.01   7.273     36
   2180.65   7.269     38
   2174.06   7.247     86
   2172.92   7.243     72
   2166.49   7.222     65
   2165.29   7.218     60
    768.02   2.560   1000

in CDCl3