三氯化芐(98-07-7)核磁圖(¹HNMR)

產(chǎn)品名稱:三氯化芐

CAS:98-07-7

分子式:C7H5Cl3

分子量: 195.47

InChI:InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChIKey: XEMRAKSQROQPBR-UHFFFAOYSA-N

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

Mass

MS-NW-8355          
benzylidyne trichloride
C7H5Cl3             (Mass of molecular ion:    194)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      36.0       3.3
      37.0       1.5
      38.0       2.2
      39.0       5.0
      43.0       2.0
      44.0       3.1
      49.0       1.1
      50.0       3.9
      51.0       3.2
      61.0       3.9
      61.5       3.3
      62.0       7.5
      62.5       1.1
      63.0      10.0
      72.0       1.1
      73.0       3.6
      74.0       1.2
      75.0       1.6
      79.5       3.6
      80.5       2.3
      85.0       1.5
      86.0       1.8
      87.0       2.0
      89.0      18.2
      90.0       1.4
      97.0       2.3
      99.0       2.8
     123.0       8.6
     124.0       7.0
     125.0       4.0
     126.0       2.3
     133.0       2.1
     135.0       1.4
     159.0     100.0
     160.0       7.9
     161.0      64.2
     162.0       5.0
     163.0      10.3
     194.0       2.2
     196.0       2.1

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₇ H₅ Cl₃	0.05 ml : 0.5 ml CDCl₃
benzylidyne trichloride

    Assign.     Shift(ppm)

      A             7.901
      B             7.37

     Hz     ppm     Int.

    713.19   7.964    405
    712.13   7.952    251
    710.94   7.939    238
    709.50   7.923    479
    707.88   7.904    330
    705.75   7.881    449
    704.75   7.870    332
    703.38   7.854    592
    701.13   7.829    120
    667.69   7.456    125
    667.25   7.451    129
    666.06   7.438    283
    664.94   7.425    258
    663.31   7.407    756
    662.69   7.400    609
    661.13   7.382    443
    659.56   7.365    747
    658.00   7.348    444
    656.63   7.332   1000
    655.69   7.322    262
    655.31   7.317    254
    652.63   7.288     97

¹H NMR	300 MHz
C₇ H₅ Cl₃	5.0 mol% in CCl₄
benzylidyne trichloride

    Parameter     ppm  Hz

      D(A)         7.893
      D(B)         7.373
      D(C)         7.348
       J(A,A')         2.39
       J(A,B)          8.13
       J(A,B')         0.53
       J(A,C)          1.14
       J(A',B)         0.53
       J(A',B')        8.13
       J(A',C)         1.14
       J(B,B')         1.44
       J(B,C)          7.45
       J(B',C)         7.45
     
     HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)

     Hz     ppm     Int.

   2379.26   7.931     18
   2374.52   7.915     96
   2372.86   7.910    600
   2370.48   7.902    427
   2369.47   7.898    249
   2368.62   7.895    254
   2367.69   7.892    227
   2366.60   7.889    268
   2364.64   7.882    573
   2363.13   7.877    593
   2359.58   7.865     60
   2357.91   7.860     18
   2356.63   7.855     18
   2356.08   7.854     18
   2225.85   7.419     11
   2222.66   7.409    110
   2220.89   7.403     64
   2218.72   7.396    167
   2216.90   7.390    127
   2214.10   7.380    513
   2213.50   7.378    623
   2211.85   7.373    345
   2210.11   7.367    354
   2208.44   7.361    626
   2207.47   7.358    894
   2206.17   7.354   1000
   2202.73   7.342    213
   2200.99   7.337    125
   2196.35   7.321     35
   2194.68   7.316     33
   2193.23   7.311     13

in CDCl3