16642-92-5

4-三氟甲基肉桂酸(16642-92-5)核磁圖(¹HNMR)

產(chǎn)品名稱:4-三氟甲基肉桂酸

CAS:16642-92-5

分子式:C10H7F3O2

分子量: 216.16

InChI:InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+

InChIKey: ANRMAUMHJREENI-ZZXKWVIFSA-N

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

Mass

MS-IW-0202          
trans-4-(trifluoromethyl)cinnamic acid
C10H7F3O2           (Mass of molecular ion:    216)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.1
      28.0       1.3
      39.0       1.3
      42.0       1.0
      45.0       1.6
      50.0       3.8
      51.0       5.0
      54.0       1.1
      55.0       1.1
      57.0       1.1
      60.0       1.2
      60.5       1.1
      62.0       1.2
      63.0       2.3
      69.0       4.2
      70.0       1.2
      71.0       1.5
      74.0       2.8
      74.5       2.5
      75.0       6.8
      76.0       4.0
      77.0       1.7
      90.0       1.1
      91.0       6.6
      95.0       3.7
      98.0       1.0
      99.0       1.8
     101.0       3.5
     102.0       8.5
     103.0       4.5
     109.0       1.6
     119.0       7.3
     120.0       3.5
     125.0       2.2
     127.0       2.2
     145.0       6.0
     146.0       1.3
     147.0      27.0
     148.0       2.8
     151.0      30.9
     152.0       3.7
     159.0       7.7
     160.0       1.0
     169.0       4.8
     170.0      12.1
     171.0      33.8
     172.0       3.7
     173.0       2.0
     175.0       2.0
     187.0       1.5
     188.0       3.3
     197.0       8.6
     198.0       7.6
     199.0      25.1
     200.0       2.8
     215.0      81.8
     216.0     100.0
     217.0      10.9
     218.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₇ F₃ O₂	0.040 g : 0.5 ml DMSO-d₆
trans-4-(trifluoromethyl)cinnamic acid

    Assign.     Shift(ppm)

      A            12.7
      B             7.935
      C             7.773
      D             7.694
      E             6.713
     
     J(D,E)=16.1HZ

     Hz     ppm     Int.

   5059.79  12.661     80
   3190.03   7.983     31
   3189.66   7.982     32
   3189.30   7.981     31
   3188.93   7.980     30
   3185.45   7.971     31
   3184.72   7.969     34
   3184.35   7.968     36
   3175.56   7.946    723
   3167.50   7.926    926
   3159.44   7.906     35
   3159.07   7.905     32
   3157.97   7.902     30
   3157.61   7.901     30
   3157.24   7.901     30
   3156.69   7.899     30
   3156.14   7.898     32
   3155.23   7.895     34
   3154.68   7.894     35
   3125.37   7.821     32
   3124.45   7.818     37
   3118.04   7.802     42
   3110.53   7.784   1000
   3102.11   7.763    803
   3094.23   7.743     38
   3093.87   7.742     37
   3093.50   7.741     36
   3093.13   7.740     38
   3092.58   7.739     37
   3091.67   7.736     39
   3090.75   7.734     43
   3090.39   7.733     44
   3089.65   7.731     46
   3089.29   7.730     45
   3088.19   7.728     41
   3087.45   7.726     39
   3083.06   7.715    639
   3066.94   7.675    683
   2690.90   6.734    836
   2674.78   6.693    766

KBr disc