98-56-6

对氯三氟甲苯(98-56-6)质谱(MS)

产品名称:对氯三氟甲苯

CAS:98-56-6

分子式:C7H4ClF3

分子量: 180.55

InChI:InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

InChIKey: QULYNCCPRWKEMF-UHFFFAOYSA-N

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

Mass

MS-NW-4315          
p-chloro-alpha,alpha,alpha-trifluorotoluene
C7H4ClF3            (Mass of molecular ion:    180)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      31.0       1.9
      37.0       2.8
      38.0       3.0
      39.0       1.1
      49.0       1.8
      50.0      13.1
      51.0       4.7
      57.0       2.3
      61.0       1.5
      62.0       2.4
      63.0       2.6
      69.0       4.8
      72.0       2.4
      73.0       2.7
      74.0       7.1
      75.0      18.2
      76.0       3.6
      80.0       2.1
      80.5       2.4
      81.0       1.7
      85.0       1.8
      93.0       1.1
      94.0       1.7
      95.0       8.4
      99.0       2.7
     111.0       5.9
     113.0       1.9
     119.0       1.4
     125.0       7.6
     126.0       3.3
     130.0      24.1
     131.0       1.8
     132.0       7.5
     143.0       1.5
     144.0       1.9
     145.0      44.8
     146.0       3.6
     161.0      37.7
     162.0       3.2
     163.0      12.1
     164.0       1.0
     179.0       4.4
     180.0     100.0
     181.0       9.8
     182.0      33.3
     183.0       2.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₄ Cl F₃	0.02 ml : 0.5 ml CDCl₃
p-chloro-alpha,alpha,alpha-trifluorotoluene

    Assign.     Shift(ppm)

      A             7.543
      B             7.469

     Hz     ppm     Int.

    682.94   7.626    155
    680.69   7.601     68
    680.06   7.594     59
    676.63   7.556    117
    673.94   7.526   1000
    670.56   7.488    966
    668.19   7.461    146
    667.88   7.458    150
    665.50   7.431     51
    664.44   7.419     71
    663.88   7.413     72
    663.19   7.405     66
    663.06   7.404     66
    662.50   7.398     95
    661.88   7.391    138
    661.13   7.382    145

in CDCl3