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330-12-1

4-三氟甲氧基苯甲酸(330-12-1)质谱(MS)

分子式:C8H5F3O3

分子量: 206.12

InChI:InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N

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

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    Mass

    MS-IW-4200          
    p-(trifluoromethoxy)benzoic acid
    C8H5F3O3            (Mass of molecular ion:    206)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          38.0       1.4
          39.0       1.7
          50.0       1.7
          53.0       1.2
          62.0       1.0
          63.0       4.1
          64.0       4.7
          65.0       4.0
          69.0       5.6
          74.0       1.0
          75.0       4.3
          76.0       1.0
          81.0       1.6
          92.0       4.1
          95.0      33.6
          96.0       2.4
         109.0       1.6
         121.0       5.4
         161.0      21.1
         162.0       1.7
         189.0     100.0
         190.0       8.8
         206.0      74.7
         207.0       6.7
    

400 MHz at 40C

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    1H NMR 399.65 MHz
    C8 H5 F3 O3 0.036 g : 0.5 ml CDCl3 at 40C
    p-(trifluoromethoxy)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.5 B 8.167 D 7.299

         Hz     ppm     Int.
    

       3271.35   8.186    125
       3268.79   8.180    896
       3266.59   8.174    294
       3261.83   8.162    318
       3259.63   8.157   1000
       3257.07   8.150    124
       2924.62   7.318     74
       2922.06   7.312    430
       2921.14   7.310    474
       2920.04   7.307    313
       2914.00   7.292    313
       2913.08   7.290    466
       2912.16   7.287    405
    

in CDCl3

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KBr disc

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nujol mull

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