454-92-2

3-三氟甲基苯甲酸(454-92-2)紅外圖譜(IR1)

產(chǎn)品名稱:3-三氟甲基苯甲酸

CAS:454-92-2

分子式:C8H5F3O2

分子量: 190.12

InChI:InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N

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

Mass

MS-NW-7238          
m-(trifluoromethyl)benzoic acid
C8H5F3O2            (Mass of molecular ion:    190)

   Source Temperature: 220 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      28.0       2.4
      31.0       1.3
      37.0       1.7
      38.0       2.1
      39.0       2.4
      45.0       3.8
      49.0       1.0
      50.0      10.1
      51.0       5.0
      53.0       1.0
      57.0       2.5
      62.0       1.7
      63.0       3.2
      65.0       1.0
      69.0       4.5
      73.0       1.4
      74.0       5.7
      75.0      11.8
      76.0       4.0
      77.0       3.4
      81.0       1.1
      93.0       1.0
      94.0       1.7
      95.0      12.4
      96.0       4.5
      99.0       2.6
     113.0       1.2
     114.0       1.0
     119.0       1.5
     125.0       7.7
     126.0       4.3
     127.0       3.8
     143.0       2.0
     144.0       2.7
     145.0      70.2
     146.0       6.1
     162.0       2.1
     171.0      13.0
     172.0       2.1
     173.0     100.0
     174.0       8.9
     190.0      62.2
     191.0       5.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₅ F₃ O₂	0.042 g : 0.5 ml CDCl₃
m-(trifluoromethyl)benzoic acid

    Assign.     Shift(ppm)

      A            12.40
      B             8.38
      C             8.34
      D             7.870
      E             7.638

     Hz     ppm     Int.

   1110.33  12.398    679
    758.62   8.471     43
    751.53   8.392    940
    750.67   8.382    944
    749.82   8.373   1000
    740.42   8.268    631
    732.90   8.184     53
    731.96   8.173     51
    731.10   8.164     45
    730.76   8.160     45
    730.08   8.152     46
    729.39   8.145     42
    728.54   8.135     41
    714.70   7.981     43
    710.08   7.929    325
    702.31   7.842    645
    695.90   7.771     73
    694.53   7.755     80
    693.85   7.748     86
    690.26   7.708    562
    686.24   7.663    106
    682.65   7.623    640
    677.44   7.565     86
    674.88   7.536    251
    670.86   7.491     44

in CDCl3