2136-89-2

2-氯三氯甲苯(2136-89-2)核磁圖(¹³CNMR)

產(chǎn)品名稱:2-氯三氯甲苯

CAS:2136-89-2

分子式:C7H4Cl4

分子量: 229.92

InChI:InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H

InChIKey: MFHPYLFZSCSNST-UHFFFAOYSA-N

Smiles:C1(Cl)=CC=CC=C1C(Cl)(Cl)Cl

Mass

MS-NW-1073          
alpha,alpha,alpha,2-tetrachlorotoluene
C7H4Cl4             (Mass of molecular ion:    228)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       1.3
      35.0       1.3
      36.0       2.8
      37.0       1.7
      38.0       1.5
      39.0       3.4
      43.0       3.5
      49.0       1.5
      50.0       3.5
      51.0       1.5
      60.0       2.1
      61.0      10.3
      62.0       6.8
      63.0       4.7
      72.0       1.3
      73.0       7.7
      74.0       1.7
      75.0       2.8
      78.0       1.2
      78.5       2.3
      79.0       4.2
      79.5       2.0
      80.0       2.2
      84.0       1.8
      85.0       2.1
      86.0       2.9
      87.0       4.3
      88.0       1.7
      96.0       2.9
      96.5       6.2
      97.0       6.2
      97.5       6.2
      98.0       1.7
      98.5       1.9
      99.0       2.2
     107.0       1.6
     109.0       1.3
     123.0      22.0
     124.0       2.3
     125.0       6.9
     133.0       2.4
     135.0       1.4
     157.0       4.1
     158.0       7.4
     159.0       7.2
     160.0       5.4
     161.0       3.4
     162.0       1.0
     176.0       1.6
     193.0     100.0
     194.0       8.3
     195.0      95.7
     196.0       8.1
     197.0      31.1
     198.0       2.6
     199.0       3.5
     228.0       6.8
     229.0       1.2
     230.0       8.6
     231.0       1.0
     232.0       4.1
     246.0       5.2
     248.0       3.2
     316.0       1.1
     318.0       1.6

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₄ Cl₄	10 wt% in CCl₄
o-chlorobenzylidyne trichloride

    Parameter     ppm  Hz

      D(A)         8.14
      D(B)         7.27
      D(C)         7.31
      D(D)         7.48
       J(A,B)          7.43
       J(A,C)          1.84
       J(A,D)          0.31
       J(B,C)          7.06
       J(B,D)          1.25
       J(C,D)          7.71
     
     SMITH,W.B. ET AL. J.PHYS.CHEM. 74, 812 (1970)

     Hz     ppm     Int.

   2453.06   8.177     12
   2446.69   8.156    516
   2444.70   8.149    387
   2444.07   8.147    377
   2439.74   8.132    624
   2437.43   8.125    552
   2430.73   8.102     13
   2248.78   7.496    451
   2247.03   7.490    548
   2241.87   7.473    427
   2241.25   7.471    458
   2239.83   7.466    634
   2232.88   7.443     19
   2201.97   7.340    193
   2199.86   7.333    239
   2194.93   7.316    589
   2192.79   7.309    547
   2187.87   7.293   1000
   2185.83   7.286    716
   2180.73   7.269    598
   2179.12   7.264    518
   2173.66   7.246    198
   2172.11   7.240    157

¹H NMR	399.65 MHz
C₇ H₄ Cl₄	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha,2-tetrachlorotoluene

    Assign.     Shift(ppm)

      A             8.151
      B             7.510
      C     *1      7.352
      D     *1      7.310

     Hz     ppm     Int.

   3266.24   8.173     41
   3262.08   8.163    809
   3260.38   8.159    735
   3260.01   8.158    656
   3257.32   8.151     82
   3254.15   8.143   1000
   3252.44   8.139    851
   3248.17   8.128     31
   3006.96   7.524    739
   3005.25   7.520    879
   3002.93   7.514     92
   2999.39   7.506    819
   2998.90   7.504    789
   2997.56   7.501    933
   2950.68   7.384     38
   2947.88   7.377    403
   2946.04   7.372    459
   2943.97   7.367     95
   2940.43   7.358    962
   2938.60   7.353    883
   2932.86   7.339    762
   2930.91   7.334    699
   2928.59   7.328    802
   2926.88   7.324    817
   2920.65   7.309    793
   2919.07   7.305    796
   2913.21   7.290    396
   2911.62   7.286    348

in CDCl3