121-17-5

4-氯-3-硝基三氟甲苯(121-17-5)核磁图(¹HNMR)

产品名称:4-氯-3-硝基三氟甲苯

CAS:121-17-5

分子式:C7H3ClF3NO2

分子量: 225.55

InChI:InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

InChIKey: TZGFQIXRVUHDLE-UHFFFAOYSA-N

Smiles:C1(Cl)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O

Mass

MS-NW-0965          
4-chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
C7H3ClF3NO2         (Mass of molecular ion:    225)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       1.4
      20.0       1.2
      28.0      10.4
      30.0      95.2
      31.0       4.3
      36.0       2.0
      37.0       6.2
      38.0       4.7
      39.0       1.1
      46.0       3.0
      49.0       3.1
      50.0      16.7
      51.0       3.8
      56.0       1.2
      57.0       4.5
      61.0       4.1
      62.0       5.0
      63.0       6.4
      64.0       1.0
      67.0       1.5
      68.0       1.4
      69.0      15.8
      72.0       2.0
      73.0       7.3
      74.0      22.5
      75.0      34.0
      76.0       2.2
      80.0       1.1
      81.0       2.8
      84.0       4.6
      85.0       4.3
      86.0       1.9
      87.0       1.9
      88.0       1.8
      91.0       4.5
      92.0       1.4
      93.0       6.9
      94.0       6.1
      95.0       2.3
      97.0       1.5
      99.0       6.3
     108.0       1.1
     109.0       7.9
     110.0       2.1
     111.0       3.0
     112.0       1.2
     113.0       1.1
     117.0       4.1
     118.0       1.1
     119.0       4.6
     123.0       2.4
     124.0       1.4
     125.0      15.4
     126.0       1.6
     129.0      14.4
     130.0       1.1
     131.0       7.5
     132.0      33.8
     133.0       2.7
     143.0      17.9
     144.0      38.9
     145.0       3.4
     147.0       6.3
     148.0       1.8
     149.0       2.1
     153.0       1.0
     159.0       6.4
     160.0       7.1
     161.0       2.7
     162.0       2.3
     167.0      24.9
     168.0       1.8
     169.0       7.9
     179.0     100.0
     180.0       7.6
     181.0      31.3
     182.0       2.4
     195.0      20.8
     196.0       1.7
     197.0       7.0
     206.0      11.6
     208.0       3.7
     209.0       3.0
     211.0       1.0
     225.0      57.2
     226.0       4.7
     227.0      18.8
     228.0       1.5

parameter in acetone

¹H NMR	300 MHz
C₇ H₃ Cl F₃ N O₂	10 mol% in acetone
4-chloro-3-nitrobenzylidyne trifluoride

    Parameter     ppm  Hz

      D(A)         8.333
      D(B)         8.026
      D(C)         7.958
      D(X)       -62.79
       J(A,B)          2.17
       J(A,C)          0.30
       J(A,X)         -0.68
       J(B,C)          8.52
       J(B,X)         -0.67
       J(C,X)          0.90
     
     COX,R.H. J.MOL.SPECTROSC. 33, 172 (1970)
     F-19 REFERENCE : CFCL3

     Hz     ppm     Int.

   2500.86   8.336    891
   2498.97   8.330    932
   2414.23   8.047    309
   2413.67   8.046    320
   2412.92   8.043    242
   2412.15   8.040    312
   2411.62   8.039    289
   2405.69   8.019    674
   2405.15   8.017    710
   2404.44   8.015    529
   2403.61   8.012    696
   2403.08   8.010    675
   2391.05   7.970   1000
   2390.55   7.968    997
   2382.52   7.942    435
   2382.00   7.940    451

in CDCl3