2-溴-5-硝甲苯(7149-70-4)質(zhì)譜(MS)

產(chǎn)品名稱:2-溴-5-硝甲苯

CAS:7149-70-4

分子式:C7H6BrNO2

分子量: 216.03

InChI:InChI=1S/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3

InChIKey: HIMGPQVBNICCGL-UHFFFAOYSA-N

Smiles:C1(Br)=CC=C([N+]([O-])=O)C=C1C

Mass

MS-IW-0893          
2-bromo-5-nitrotoluene
C7H6BrNO2           (Mass of molecular ion:    215)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       2.6
      30.0       6.6
      37.0       1.1
      38.0       2.8
      39.0       9.9
      40.0       1.4
      50.0       3.8
      51.0       6.6
      52.0       1.7
      61.0       2.0
      62.0       6.3
      63.0      20.3
      64.0       5.5
      65.0       1.3
      74.0       2.0
      75.0       1.8
      77.0       7.4
      78.0      14.4
      79.0       1.1
      85.0       1.0
      86.0       2.1
      87.0       1.9
      88.0       1.4
      89.0      46.9
      90.0      92.1
      91.0       7.4
     105.0       2.6
     106.0       3.9
     117.0       1.2
     119.0       1.3
     143.0       1.9
     145.0       1.8
     157.0      15.3
     158.0       1.1
     159.0      15.0
     160.0       1.0
     168.0       1.2
     169.0      43.5
     170.0       4.6
     171.0      42.4
     172.0       3.4
     185.0      23.6
     186.0       2.0
     187.0      23.2
     188.0       1.8
     199.0       1.6
     201.0       1.6
     215.0     100.0
     216.0       8.6
     217.0      97.8
     218.0       8.1

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₆ Br N O₂	0.034 g : 0.5 ml CDCl₃
2-bromo-5-nitrotoluene

    Assign.     Shift(ppm)

      A             8.081
      B             7.878
      C             7.697
      D             2.503
     
     J(A,B)=2.6HZ
     J(A,D)=0.6HZ
     J(B,C)=8.7HZ
     J(B,D)=0.5HZ

     Hz     ppm     Int.

    725.13   8.097    141
    724.50   8.090    127
    723.75   8.082    114
    723.06   8.074    153
    722.56   8.068    174
    721.88   8.061    136
    712.88   7.960     74
    712.31   7.954     71
    704.19   7.863    141
    703.63   7.857    143
    701.56   7.834    120
    701.06   7.828    113
    691.81   7.725    276
    683.19   7.629    109
    224.25   2.504   1000

¹H NMR	399.65 MHz
C₇ H₆ Br N O₂	0.039 g : 0.5 ml CDCl₃
2-bromo-5-nitrotoluene

    Assign.     Shift(ppm)

      A             8.102
      B             7.908
      C             7.701
      D             2.507

     Hz     ppm     Int.

   3239.26   8.106    163
   3236.57   8.099    167
   3166.38   7.923     89
   3163.70   7.917     82
   3157.71   7.902    108
   3155.03   7.895     98
   3083.25   7.715    253
   3074.58   7.694    208
   1001.95   2.508   1000

in CDCl3