367-29-3

5-氟-2-甲基苯胺(367-29-3)核磁圖(¹HNMR)

產品名稱:5-氟-2-甲基苯胺

CAS:367-29-3

分子式:C7H8FN

分子量: 125.14

InChI:InChI=1S/C7H8FN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

InChIKey: JLCDTNNLXUMYFQ-UHFFFAOYSA-N

Smiles:C1(N)=CC(F)=CC=C1C

Mass

MS-NW-6619          
5-fluoro-o-toluidine
C7H8FN              (Mass of molecular ion:    125)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       1.8
      28.0       4.3
      30.0       2.6
      31.0       1.1
      38.0       1.4
      39.0       2.6
      42.0       1.2
      50.0       3.1
      51.0       6.2
      51.5       1.1
      52.0       3.5
      52.5       2.4
      53.0       1.1
      57.0       3.4
      61.0       1.1
      62.0       2.7
      62.5       2.4
      63.0       1.9
      69.0       1.0
      70.0       2.4
      71.0       1.4
      74.0       1.1
      75.0       2.3
      76.0       1.5
      77.0       8.1
      78.0       2.7
      81.0       1.2
      83.0       1.9
      95.0       5.2
      96.0       4.5
      97.0      10.5
      98.0       3.0
     104.0       2.5
     106.0       1.8
     107.0       6.9
     108.0       8.0
     109.0       4.1
     122.0       2.8
     124.0     100.0
     125.0      89.8
     126.0       7.3

90 MHz in CDCl3

parameter in CCl4

¹H NMR	89.56 MHz
C₇ H₈ F N	0.030 g : 0.5 ml CDCl₃
5-fluoro-o-toluidine

    Assign.     Shift(ppm)

      A             6.93
      B             6.38
      C             6.36
      D             3.61
      E             2.093

     Hz     ppm     Int.

    629.75   7.032     62
    629.25   7.027     60
    623.31   6.960     67
    622.63   6.953     64
    620.44   6.928    108
    614.69   6.864     73
    614.00   6.856     93
    578.06   6.455    133
    576.00   6.432    143
    573.50   6.404    134
    571.81   6.385    162
    569.38   6.358    148
    565.38   6.313    112
    562.94   6.286    237
    323.00   3.607    278
    187.44   2.093   1000

¹H NMR	300 MHz
C₇ H₈ F N	10 mol% in CCl₄
5-fluoro-o-toluidine

    Parameter     ppm  Hz

      D(A)         6.83
      D(B)         6.25
      D(C)         6.19
      D(D)         2.02
       J(A,B)          8.21
       J(A,C)          0.29
       J(A,D)         -0.74
       J(A,X)          6.38
       J(B,C)          2.64
       J(B,D)          0.31
       J(B,X)          8.34
       J(C,D)          0.43
       J(C,X)         10.15
       J(D,X)          0.0
     
      D(E)         3.50
     
     AKSNES,D. &.KRONHAUG,F.H. ACTA CHEM.SCAND. 25, 1871 (1971)

     Hz     ppm     Int.

   2056.19   6.854     68
   2050.22   6.834     74
   2049.59   6.832     81
   2048.51   6.828     83
   2042.13   6.807     72
   2041.41   6.805     68
   1884.59   6.282     51
   1881.99   6.273     67
   1876.37   6.255     97
   1873.72   6.246    119
   1868.15   6.227     58
   1865.41   6.218     66
   1863.34   6.211    113
   1860.69   6.202     80
   1853.19   6.177    100
   1850.63   6.169     80
   1049.99   3.500   1000
    605.98   2.020    278

in CDCl3