454-90-0

3-(三氟甲基)苯甲醚(454-90-0)質(zhì)譜(MS)

產(chǎn)品名稱:3-(三氟甲基)苯甲醚

CAS:454-90-0

分子式:C8H7F3O

分子量: 176.14

InChI:InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3

InChIKey: XHONYVFDZSPELQ-UHFFFAOYSA-N

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

¹HNMR

IR1

Mass

MS-IW-1305          
m-(trifluoromethyl)anisole
C8H7F3O             (Mass of molecular ion:    176)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.1
      31.0       1.6
      38.0       2.6
      39.0       3.1
      50.0       4.4
      51.0       2.3
      57.0       4.0
      62.0       2.1
      63.0       8.9
      64.0       2.9
      69.0       2.3
      74.0       2.1
      75.0       6.3
      76.0       1.4
      77.0       4.1
      79.0       7.3
      81.0       1.1
      83.0      11.1
      88.0       1.9
      92.0       1.0
      95.0       5.0
      96.0      11.8
      97.0       1.1
      99.0       1.1
     107.0       2.5
     113.0      18.1
     114.0       6.9
     125.0       2.9
     126.0       4.3
     127.0      11.8
     128.0       1.0
     132.0       4.4
     133.0      35.5
     134.0       2.7
     145.0      23.8
     146.0      29.9
     147.0       3.7
     157.0      12.3
     158.0       1.1
     161.0       6.3
     175.0       3.2
     176.0     100.0
     177.0       8.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ F₃ O	0.05 ml : 0.5 ml CDCl₃
m-(trifluoromethyl)anisole

    Assign.     Shift(ppm)

      A             7.347
      B             7.185
      C             7.118
      D             7.039
      E             3.796

     Hz     ppm     Int.

   2945.31   7.370     59
   2944.95   7.369     58
   2944.46   7.368     53
   2937.13   7.350    118
   2929.32   7.330     76
   2928.83   7.329     76
   2876.59   7.198     70
   2875.73   7.196    100
   2875.00   7.194    114
   2874.27   7.192    102
   2873.29   7.190     73
   2868.90   7.179     55
   2867.92   7.177     79
   2867.19   7.175     93
   2866.46   7.173     84
   2865.60   7.171     60
   2847.17   7.125     99
   2846.56   7.123    100
   2844.97   7.119    136
   2817.99   7.052     87
   2815.80   7.046     76
   2809.69   7.031     73
   2807.37   7.025     66
   1517.33   3.797   1000

liquid film