583-78-8

2,5-二氯苯酚(583-78-8)質譜(MS)

產品名稱:2,5-二氯苯酚

CAS:583-78-8

分子式:C6H4Cl2O

分子量: 163

InChI:InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N

Smiles:C1(O)=CC(Cl)=CC=C1Cl

Mass

MS-NW-9196          
2,5-dichlorophenol
C6H4Cl2O            (Mass of molecular ion:    162)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       1.6
      36.0       1.8
      37.0       3.5
      38.0       3.7
      39.0       2.4
      48.0       1.9
      49.0       6.0
      50.0       2.9
      53.0       4.6
      60.0       1.5
      61.0       5.1
      62.0       7.7
      63.0      38.5
      64.0       3.8
      66.0       1.0
      72.0       1.6
      73.0       9.0
      74.0       2.7
      75.0       3.2
      81.0       3.7
      82.0       2.4
      83.0       1.3
      91.0       2.8
      97.0       2.0
      98.0      23.8
      99.0      19.7
     100.0       8.6
     101.0       6.2
     126.0       6.9
     127.0       1.9
     128.0       2.7
     133.0       2.8
     134.0       2.1
     135.0       1.8
     136.0       1.4
     162.0     100.0
     163.0       6.7
     164.0      63.9
     165.0       4.3
     166.0      10.6

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ Cl₂ O	0.048 g : 0.5 ml CDCl₃
2,5-dichlorophenol

    Assign.     Shift(ppm)

      A             7.211
      B             7.028
      C             6.859
      D             5.60
     
     J(A,C)=8.5HZ. J(B,C)=2.4HZ. J(A,B)=0.3HZ.

     Hz     ppm     Int.

    651.13   7.271    295
    642.63   7.176    485
    630.81   7.044    351
    628.75   7.021    448
    628.44   7.017    435
    618.63   6.908    420
    616.25   6.881    302
    610.13   6.813    252
    607.75   6.786    203
    501.31   5.598   1000

¹H NMR	300 MHz
C₆ H₄ Cl₂ O	0.048 g : 0.5 ml CDCl₃
2,5-dichlorophenol

    Parameter     ppm  Hz

      D(A)         7.211
      D(B)         7.028
      D(C)         6.859
       J(A,B)          0.3
       J(A,C)          8.5
       J(B,C)          2.4
     
      D(D)         5.60

     Hz     ppm     Int.

   2167.72   7.226    393
   2159.22   7.197    461
   2109.63   7.032    419
   2107.25   7.024    458
   2062.95   6.876    290
   2060.56   6.869    265
   2054.45   6.848    247
   2052.06   6.840    226
   1680.00   5.600   1000

in CDCl3