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

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

¹H NMR	89.56 MHz
C₇ H₇ Br	0.04 ml : 0.5 ml CDCl₃
m-bromotoluene

    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

¹H NMR	300 MHz
C₇ H₇ Br	5.0 mol% in CCl₄
m-bromotoluene

    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