541-73-1

1,3-二氯苯(541-73-1)Raman光谱

产品名称:1,3-二氯苯

CAS:541-73-1

分子式:C6H4Cl2

分子量: 147

InChI:InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N

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

Mass

MS-NW-3191          
m-dichlorobenzene
C6H4Cl2             (Mass of molecular ion:    146)

   Source Temperature: 290 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      37.0       2.7
      38.0       2.3
      49.0       2.1
      50.0      10.5
      51.0       3.7
      55.0       3.7
      56.0       1.3
      61.0       1.3
      73.0       5.8
      74.0       9.2
      75.0      19.7
      76.0       2.7
      84.0       2.3
      85.0       2.9
      86.0       1.3
      87.0       1.0
     109.0       1.4
     110.0       2.4
     111.0      32.9
     112.0       3.0
     113.0      10.5
     146.0     100.0
     147.0       6.7
     148.0      63.0
     149.0       4.3
     150.0      10.2

90 MHz in CDCl3

parameter in TMS

¹H NMR	89.56 MHz
C₆ H₄ Cl₂	0.05 ml : 0.5 ml CDCl₃
m-dichlorobenzene

    Assign.     Shift(ppm)

      A             7.327
      B             7.20
      C             7.20
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    658.94   7.358     77
    658.00   7.348    117
    657.19   7.338     89
    656.19   7.327    253
    654.88   7.313    146
    654.44   7.308    194
    646.81   7.223     56
    646.44   7.218     47
    645.75   7.211    147
    644.69   7.199   1000
    643.69   7.188    549
    643.19   7.182    555

¹H NMR	300 MHz
C₆ H₄ Cl₂	10 mol% in TMS
m-dichlorobenzene

    Parameter     ppm  Hz

      D(A)         7.270
      D(B)         7.104
      D(C)         7.051
       J(A,B)          1.97
       J(A,B')         1.97
       J(A,C)          0.36
       J(B,B')         0.00
       J(B,C)          8.10
       J(B',C)         8.10
     
     CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
     J(B,B'):0.89HZ. J(C-13,A):170.05HZ. J(C-13,B):167.07HZ.
     J(C-13,C):163.45HZ.

     Hz     ppm     Int.

   2183.10   7.277    335
   2182.64   7.275    361
   2180.90   7.270    728
   2179.27   7.264    426
   2138.40   7.128    258
   2136.68   7.122    244
   2135.50   7.118    391
   2133.38   7.111    343
   2129.57   7.099    862
   2128.85   7.096   1000
   2127.68   7.092    907
   2127.05   7.090    948
   2121.30   7.071    693
   2120.85   7.069    696
   2115.31   7.051    406
   2111.76   7.039    171
   2111.15   7.037    160
   2105.81   7.019    132

in CDCl3