88-06-2

2,4,6-三氯苯酚(88-06-2)Raman光谱

产品名称:2,4,6-三氯苯酚

CAS:88-06-2

分子式:C6H3Cl3O

分子量: 197.45

InChI:InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N

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

Mass

MS-NW-0282          
2,4,6-trichlorophenol
C6H3Cl3O            (Mass of molecular ion:    196)

   Source Temperature: 100 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      37.0       2.3
      48.0       6.7
      48.5       1.3
      49.0       2.7
      50.0       1.1
      53.0       3.0
      60.0       1.7
      61.0       6.0
      62.0       7.7
      63.0       3.0
      66.0       4.9
      67.0       3.2
      72.0       2.3
      73.0       3.7
      74.0       1.1
      75.0       1.0
      80.0       1.9
      81.0       1.1
      83.0       1.4
      96.0       2.3
      97.0      25.5
      98.0       5.3
      99.0      11.0
     100.0       1.7
     107.0       2.7
     109.0       1.8
     125.0       1.0
     132.0      24.4
     133.0       5.4
     134.0      15.8
     135.0       3.4
     136.0       2.6
     160.0      12.9
     161.0       1.2
     162.0       8.8
     164.0       1.4
     167.0       2.2
     169.0       2.0
     196.0     100.0
     197.0       7.3
     198.0      95.1
     199.0       6.8
     200.0      30.9
     201.0       2.0
     202.0       3.5

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₃ Cl₃ O	0.035 g : 0.5 ml CDCl₃
2,4,6-trichlorophenol

    Parameter     ppm  Hz

      D(A)         7.267
     
      D(B)         5.82

     Hz     ppm     Int.

   2180.10   7.267   1000
   1746.00   5.820    149

¹H NMR	399.65 MHz
C₆ H₃ Cl₃ O	0.039 g : 0.5 ml CDCl₃
2,4,6-trichlorophenol

    Assign.     Shift(ppm)

      A             7.273
      B             5.88

     Hz     ppm     Int.

   2906.86   7.274   1000
   2348.39   5.877    481

in CDCl3

CCl4 solution

KBr disc

nujol mull

4880 A,100M,powder

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