鄰三氟甲基苯乙酮(17408-14-9)核磁圖(¹HNMR)

產(chǎn)品名稱:鄰三氟甲基苯乙酮

CAS:17408-14-9

分子式:C9H7F3O

分子量: 188.15

InChI:InChI=1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

InChIKey: FYDUUODXZQITBF-UHFFFAOYSA-N

Smiles:C(=O)(C1=CC=CC=C1C(F)(F)F)C

Mass

MS-NW-9222          
trans-2-(trifluoromethyl)cinnamic acid
C10H7F3O2           (Mass of molecular ion:    216)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.8
      39.0       1.8
      45.0       1.8
      50.0       4.2
      51.0       5.2
      57.0       1.2
      62.0       1.5
      63.0       2.9
      69.0       1.9
      70.0       1.1
      71.0       1.2
      74.0       3.5
      75.0       8.2
      75.5       3.2
      76.0       3.2
      77.0       2.1
      81.0       1.0
      91.0       6.7
      95.0       2.0
      98.0       1.0
      99.0       2.6
     101.0       5.8
     102.0       3.3
     103.0      12.6
     104.0       1.4
     119.0       2.0
     120.0       3.0
     125.0       2.8
     127.0       1.5
     131.0       1.2
     133.0       5.0
     140.0       2.9
     145.0       1.7
     147.0     100.0
     148.0      12.3
     149.0       3.6
     150.0       1.2
     151.0      56.3
     152.0       6.3
     155.0       1.9
     159.0       1.2
     167.0       1.4
     168.0       4.1
     169.0       6.1
     170.0       4.2
     171.0       5.0
     199.0       6.1
     215.0       4.4
     216.0      26.1
     217.0       2.9

400 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₇ F₃ O	0.05 ml : 0.5 ml CDCl₃
2'-(trifluoromethyl)acetophenone

    Assign.     Shift(ppm)

      A             7.695
      B             7.601
      C             7.550
      D             7.478
      E             2.569

     Hz     ppm     Int.

   3080.08   7.707    126
   3079.47   7.706    132
   3071.90   7.687    162
   3046.88   7.624     55
   3046.14   7.623     56
   3039.43   7.606    142
   3038.70   7.604    138
   3031.98   7.587    126
   3023.32   7.565    113
   3022.58   7.564    119
   3015.63   7.546    129
   3015.01   7.545    133
   3008.79   7.529     45
   3007.93   7.527     53
   3007.45   7.526     51
   2991.58   7.486    162
   2984.62   7.469    116
   2984.01   7.467    125
   1026.86   2.570   1000
   1026.49   2.569   1000

¹H NMR	399.65 MHz
C₁₀ H₇ F₃ O₂	0.047 g : 0.5 ml DMSO-d₆
trans-2-(trifluoromethyl)cinnamic acid

    Assign.     Shift(ppm)

      A            12.8
      B             8.054
      C             7.875
      D             7.814
      E             7.752
      F             7.648
      G             6.664

     Hz     ppm     Int.

   5118.65  12.808    110
   3223.14   8.065    608
   3215.33   8.046    687
   3156.74   7.899    395
   3154.54   7.894    416
   3148.19   7.878     45
   3141.11   7.860    432
   3138.92   7.855    442
   3133.06   7.840     70
   3127.44   7.826    623
   3119.63   7.806    764
   3112.30   7.788     40
   3110.60   7.784     47
   3105.96   7.772    309
   3102.29   7.763     76
   3098.39   7.753    634
   3091.06   7.735    372
   3062.99   7.665    446
   3055.18   7.645    630
   3047.61   7.626    260
   2670.90   6.684   1000
   2665.28   6.670     31
   2663.09   6.664     31
   2662.35   6.662     32
   2655.27   6.644    924

in DMSO-d6

in CDCl3