456-47-3

3-氟芐醇(456-47-3)Raman光譜

產品名稱:3-氟芐醇

CAS:456-47-3

分子式:C7H7FO

分子量: 126.13

InChI:InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

InChIKey: QDHRSLFSDGCJFX-UHFFFAOYSA-N

Smiles:C1(CO)=CC=CC(F)=C1

Mass

MS-NW-5487          
m-fluorobenzyl alcohol
C7H7FO              (Mass of molecular ion:    126)

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

      18.0       1.0
      27.0       2.5
      28.0       2.1
      29.0       6.9
      31.0       7.1
      37.0       2.0
      38.0       3.0
      39.0       6.5
      49.0       1.4
      50.0       9.3
      51.0      12.9
      52.0       2.5
      53.0       2.4
      57.0       6.6
      59.0       1.1
      61.0       2.0
      62.0       3.5
      62.5       2.3
      63.0       5.5
      68.0       2.7
      69.0       4.4
      70.0       6.0
      71.0       1.5
      73.0       1.0
      74.0       4.3
      75.0      12.9
      76.0       2.2
      77.0      32.7
      78.0       6.3
      79.0       4.5
      81.0       3.0
      83.0       8.7
      89.0       1.7
      94.0       1.8
      95.0      25.7
      96.0      13.9
      97.0      97.2
      98.0       7.6
     105.0      34.6
     106.0       6.1
     107.0      10.1
     108.0       8.7
     109.0      21.4
     110.0       2.9
     123.0       5.1
     124.0       1.4
     125.0      50.8
     126.0     100.0
     127.0       8.1

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₇ F O	0.05 ml : 0.5 ml CDCl₃
m-fluorobenzyl alcohol

    Assign.     Shift(ppm)

      A             7.239
      B             7.013
      C             6.974
      D             6.921
      E             4.522
      G             3.52
     
     J(A,F-19)=5.6HZ. J(C,F-19)=9.6HZ.

     Hz     ppm     Int.

   2904.91   7.269    117
   2899.05   7.254    134
   2897.09   7.250    207
   2891.24   7.235    213
   2883.18   7.215    144
   2807.25   7.025    181
   2806.40   7.023    242
   2805.79   7.021    249
   2804.93   7.019    201
   2798.83   7.004    200
   2798.22   7.002    216
   2797.36   7.000    180
   2794.19   6.992    119
   2793.70   6.991    133
   2791.50   6.985    163
   2791.14   6.984    154
   2790.04   6.982    125
   2783.94   6.966    121
   2781.86   6.961    162
   2781.37   6.960    148
   2780.27   6.957    126
   2775.27   6.945    101
   2774.78   6.944    103
   2774.41   6.943    104
   2772.71   6.938     85
   2772.22   6.937     84
   2771.73   6.936     82
   2766.60   6.923    175
   2766.11   6.922    178
   2765.63   6.921    154
   2764.04   6.917    137
   2763.55   6.915    135
   2758.42   6.903     80
   2757.93   6.901     82
   2757.45   6.900     83
   2755.74   6.896     67
   2755.25   6.895     66
   2754.76   6.893     65
   1807.86   4.524   1000
   1406.37   3.520     76

¹H NMR	89.56 MHz
C₇ H₇ F O	0.04 ml : 0.5 ml CDCl₃
m-fluorobenzyl alcohol

    Assign.     Shift(ppm)

      A             7.26
      B          7.07 to 6.92
      C             4.602
      D             2.63

     Hz     ppm     Int.

    663.56   7.410     49
    657.81   7.345     37
    656.88   7.335     55
    655.63   7.321    146
    650.44   7.263    134
    649.63   7.254    140
    647.69   7.232    214
    642.69   7.177    136
    642.06   7.170    154
    635.31   7.094    310
    634.56   7.086    329
    634.00   7.080    328
    631.88   7.056    147
    631.06   7.047    182
    629.94   7.034    146
    629.50   7.029    154
    627.94   7.012    182
    627.25   7.004    154
    626.06   6.991    129
    624.25   6.971    166
    623.44   6.962    220
    622.75   6.954    247
    622.44   6.950    249
    621.00   6.934    164
    614.94   6.867     58
    613.25   6.848     60
    612.88   6.844     56
    612.38   6.838     47
    610.75   6.820     40
    412.25   4.604   1000
    235.13   2.626    884

in CDCl3