3-三氟甲基肉桂酸(779-89-5)核磁圖(¹³CNMR)

產(chǎn)品名稱:3-三氟甲基肉桂酸

CAS:779-89-5

分子式:C10H7F3O2

分子量: 216.16

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

InChIKey: KSBWHDDGWSYETA-UHFFFAOYSA-N

Smiles:C(O)(=O)C=CC1=CC=CC(C(F)(F)F)=C1

Mass

MS-IW-7215          
3-(trifluoromethyl)cinnamic acid
C10H7F3O2           (Mass of molecular ion:    216)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.6
      39.0       1.3
      45.0       1.6
      50.0       3.5
      51.0       4.3
      57.0       1.0
      62.0       1.1
      63.0       2.1
      69.0       2.6
      70.0       1.5
      71.0       1.6
      74.0       2.6
      74.5       1.1
      75.0       6.4
      76.0       4.0
      77.0       1.4
      85.0       1.1
      90.0       1.4
      91.0       4.3
      95.0       3.1
      99.0       2.1
      99.5       1.0
     101.0       3.4
     102.0       7.5
     103.0       2.4
     109.0       1.3
     119.0       5.1
     120.0       3.1
     125.0       2.2
     127.0       2.1
     140.0       2.0
     145.0       5.6
     146.0       1.5
     147.0      11.7
     148.0       1.2
     151.0      30.6
     152.0       3.4
     159.0       6.7
     167.0       1.8
     168.0       3.8
     169.0       5.5
     170.0      12.9
     171.0      29.5
     172.0       3.2
     173.0       2.1
     175.0       3.1
     187.0       1.4
     188.0       4.5
     195.0       1.6
     197.0       9.0
     198.0       8.5
     199.0      32.4
     200.0       3.5
     215.0      71.6
     216.0     100.0
     217.0      11.1
     218.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₇ F₃ O₂	0.042 g : 0.5 ml DMSO-d₆
3-(trifluoromethyl)cinnamic acid

    Assign.     Shift(ppm)

      A            12.6
      B             8.086
      C             8.040
      D             7.764
      E             7.717
      G             7.668
      J             6.740

     Hz     ppm     Int.

   5033.78  12.596     30
   3231.79   8.087    659
   3223.91   8.067     22
   3217.14   8.050    370
   3209.44   8.031    403
   3107.79   7.777    309
   3099.91   7.757    450
   3092.58   7.739    697
   3076.65   7.699    758
   3071.34   7.686    343
   3063.64   7.666    510
   3059.25   7.655     43
   3055.77   7.647    212
   2701.71   6.761   1000
   2685.59   6.720    938

in DMSO-d6