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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

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    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

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

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

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

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liquid film

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