4-(三氟甲基)鄰苯二甲酸酯(835-58-5)核磁圖(¹³CNMR)

產品名稱:4-(三氟甲基)鄰苯二甲酸酯

CAS:835-58-5

分子式:C9H5F3O4

分子量: 234.13

InChI:InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)

InChIKey: VNLYHYHJIXGBFX-UHFFFAOYSA-N

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

Mass

MS-IW-7685          
4-(trifluoromethyl)phthalic acid
C9H5F3O4            (Mass of molecular ion:    234)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       3.2
      28.0       2.1
      37.0       1.6
      44.0       1.2
      50.0       8.0
      51.0       1.0
      62.0       2.3
      62.5       2.1
      63.0       1.5
      69.0       2.8
      73.0       2.2
      74.0       9.8
      75.0      17.0
      76.0       1.3
      76.5       1.4
      83.0       1.1
      86.0       3.7
      93.0       2.0
      94.0       6.9
      95.0       1.1
      99.0       2.0
     113.0       2.5
     118.0       1.3
     123.0       1.8
     125.0      13.1
     126.0       1.3
     143.0      11.4
     144.0      64.8
     145.0      11.2
     161.0       5.7
     172.0     100.0
     173.0      26.3
     174.0       2.1
     189.0       2.9
     190.0      17.9
     191.0       1.5
     197.0      13.0
     198.0       1.3
     215.0       2.1
     216.0      13.1
     217.0       8.8
     234.0       2.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₅ F₃ O₄	0.042 g : 0.5 ml DMSO-d₆
4-(trifluoromethyl)phthalic acid

    Assign.     Shift(ppm)

      A            13.7
      B             8.050
      C             7.998
      D             7.911

     Hz     ppm     Int.

   5464.11  13.673     72
   3217.87   8.052    886
   3217.23   8.051    944
   3216.59   8.049   1000
   3209.53   8.031     33
   3202.06   8.013    417
   3200.99   8.010    370
   3194.15   7.993    603
   3192.87   7.990    576
   3192.23   7.988    561
   3185.39   7.971     23
   3184.75   7.969     22
   3165.30   7.921    833
   3157.18   7.900    567

in DMSO-d6