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591-17-3

3-溴甲基苯(591-17-3)核磁图(13CNMR)

产品名称:3-溴甲基苯

CAS:591-17-3

分子式:C7H7Br

分子量: 171.03

InChI:InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

InChIKey: WJIFKOVZNJTSGO-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC(C)=C1

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    Mass

    MS-NW-1156          
    m-bromotoluene
    C7H7Br              (Mass of molecular ion:    170)
    

       Source Temperature: 240 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          27.0       1.6
          37.0       1.6
          38.0       3.2
          39.0      11.5
          41.0       2.3
          43.0       1.5
          44.0       1.7
          45.0       3.9
          50.0       6.0
          51.0       5.4
          52.0       1.2
          61.0       2.1
          62.0       5.0
          63.0      12.1
          64.0       3.2
          65.0      20.6
          66.0       1.1
          74.0       1.8
          75.0       1.6
          85.0       1.9
          86.0       2.0
          87.0       1.0
          89.0      10.9
          90.0       7.7
          91.0     100.0
          92.0       7.9
         169.0       4.6
         170.0      66.1
         171.0       9.0
         172.0      63.2
         173.0       5.1
    

90 MHz in CDCl3

parameter in CDCl3

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    1H NMR 89.56 MHz
    C7 H7 Br 0.04 ml : 0.5 ml CDCl3
    m-bromotoluene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.33 B 7.27 C 7.13 D 7.09 E 2.31

         Hz     ppm     Int.
    

        657.13   7.338    137
        656.50   7.331    143
        655.81   7.323    114
        655.19   7.316    141
        654.56   7.309    201
        653.88   7.302    245
        652.69   7.288    105
        651.19   7.271     38
        650.25   7.261     38
        649.19   7.249     97
        648.63   7.243    100
        646.81   7.223    134
        645.50   7.208     33
        644.81   7.200    107
        643.69   7.188     30
        638.69   7.132     33
        637.44   7.118    313
        636.56   7.108    367
        636.00   7.102    198
        633.88   7.078     72
        633.19   7.071    178
        631.06   7.047    279
        207.00   2.312    890
        206.63   2.308   1000
    

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    1H NMR 300 MHz
    C7 H7 Br 5.0 mol% in CCl4
    m-bromotoluene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.996 D(B) 7.031 D(C) 7.216 D(D) 7.259 J(A,B) 7.51 J(A,C) 1.15 J(A,D) 1.61 J(B,C) 7.90 J(B,D) 0.36 J(C,D) 2.04 D(E) 2.30 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

         Hz     ppm     Int.
    

       2179.43   7.265     61
       2177.82   7.259    127
       2176.39   7.255     81
       2175.88   7.253     73
       2170.53   7.235     48
       2168.59   7.229     73
       2166.88   7.223     29
       2163.42   7.211     46
       2161.44   7.205     90
       2159.50   7.198     47
       2117.51   7.058     37
       2110.36   7.035    113
       2102.83   7.009    151
       2101.13   7.004    125
       2099.65   6.999     77
       2095.41   6.985     24
       2093.88   6.980     31
       2092.18   6.974     15
        689.99   2.300   1000
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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