705-29-3

3-三氟甲基氯苄(705-29-3)Raman光谱

产品名称:3-三氟甲基氯苄

CAS:705-29-3

分子式:C8H6ClF3

分子量: 194.58

InChI:InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2

InChIKey: XGASTRVQNVVYIZ-UHFFFAOYSA-N

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

Mass

MS-NW-7793          
alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene
C8H6ClF3            (Mass of molecular ion:    194)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      38.0       1.3
      39.0       3.2
      50.0       1.8
      51.0       2.0
      57.0       1.2
      62.0       2.3
      63.0       4.6
      64.0       1.0
      69.0       2.1
      70.0       2.3
      75.0       1.6
      83.0       1.6
      87.0       1.4
      88.0       1.0
      89.0       4.5
      90.0       1.6
      99.0       1.1
     107.0       1.6
     108.0       1.4
     109.0      13.3
     110.0       1.0
     119.0       4.9
     125.0       2.7
     127.0       1.1
     138.0       1.6
     139.0       2.3
     140.0       2.0
     158.0       2.5
     159.0     100.0
     160.0       9.0
     175.0       4.1
     177.0       1.4
     193.0       1.8
     194.0      19.0
     195.0       2.3
     196.0       6.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₆ Cl F₃	0.05 ml : 0.5 ml CDCl₃
alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene

    Assign.     Shift(ppm)

      A             7.641
      B             7.56
      C             7.457
      D             4.585

     Hz     ppm     Int.

   3054.08   7.642    254
   3040.28   7.608     28
   3032.10   7.587     41
   3025.88   7.572    141
   3023.80   7.567    140
   3023.19   7.565    139
   3022.58   7.564    142
   3021.97   7.562    146
   3021.48   7.561    140
   3020.75   7.559    136
   3018.43   7.553    187
   3015.87   7.547    197
   3015.38   7.546    191
   3014.77   7.544    182
   3014.16   7.543    188
   2992.19   7.488     32
   2986.45   7.473    168
   2978.76   7.454    197
   2970.95   7.434     79
   1832.52   4.586   1000

in CDCl3