5-溴-2-氯三氟甲苯(445-01-2)質譜(MS)

產品名稱:5-溴-2-氯三氟甲苯

CAS:445-01-2

分子式:C7H3BrClF3

分子量: 259.45

InChI:InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H

InChIKey: XGOCKBMEZPNDPJ-UHFFFAOYSA-N

Smiles:C1(Cl)=CC=C(Br)C=C1C(F)(F)F

Mass

MS-IW-1262          
5-bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene
C7H3BrClF3          (Mass of molecular ion:    258)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      37.0       1.5
      38.0       1.1
      49.0       1.0
      50.0       3.6
      61.0       1.0
      62.0       2.7
      69.0       4.8
      73.0       2.7
      74.0      10.1
      75.0      11.2
      80.0       2.0
      84.0       1.3
      85.0       1.5
      89.5       3.8
      90.5       1.2
      93.0       2.8
      94.0       3.1
      99.0       2.7
     109.0       2.6
     110.0       1.8
     111.0       1.2
     119.0       1.0
     120.5       1.1
     123.0       1.3
     125.0       6.6
     129.0       4.4
     130.0       1.6
     131.0       1.4
     143.0       7.5
     144.0      14.7
     145.0       1.6
     159.0       2.3
     160.0       1.6
     161.0       1.0
     179.0      46.0
     180.0       4.7
     181.0      15.2
     182.0       1.4
     208.0       2.7
     210.0       3.5
     223.0       6.4
     225.0       6.4
     239.0       6.1
     241.0       8.0
     243.0       2.0
     258.0      77.0
     259.0       6.3
     260.0     100.0
     261.0       7.8
     262.0      24.5
     263.0       1.9

in CDCl3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₃ Br Cl F₃	0.05 ml : 0.5 ml CDCl₃
5-bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene

    Assign.     Shift(ppm)

      A             7.802
      B             7.573
      C             7.350

     Hz     ppm     Int.

   3119.26   7.805    971
   3116.94   7.800   1000
   3032.59   7.589    505
   3031.98   7.587    481
   3030.15   7.583    492
   3029.66   7.581    446
   3027.10   7.575     49
   3024.05   7.567    608
   3023.44   7.566    576
   3021.61   7.561    584
   3021.12   7.560    534
   2941.65   7.361    911
   2933.11   7.340    756
   2932.50   7.338    743

in CDCl3