13608-87-2

2',3',4'-三氯苯乙酮(13608-87-2)核磁图(¹³CNMR)

产品名称:2',3',4'-三氯苯乙酮

CAS:13608-87-2

分子式:C8H5Cl3O

分子量: 223.48

InChI:InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3

InChIKey: BXJZZJYNVIDEKG-UHFFFAOYSA-N

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

Mass

MS-NW-6755          
2',3',4'-trichloroacetophenone
C8H5Cl3O            (Mass of molecular ion:    222)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       2.6
      36.0       1.1
      37.0       1.8
      42.0       1.5
      43.0      46.9
      44.0       1.2
      49.0       1.3
      50.0       1.5
      61.0       2.2
      62.0       1.4
      71.5       1.7
      72.0       2.1
      72.5       1.2
      73.0       4.8
      74.0      10.9
      75.0       2.0
      84.0       4.8
      85.0       1.8
      86.0       2.1
      97.0       1.8
      98.0       1.1
     103.5       3.0
     104.5       2.9
     108.0       5.5
     109.0       9.3
     110.0       2.5
     111.0       3.3
     123.0       1.6
     143.0       7.1
     144.0       5.8
     145.0       5.8
     146.0       4.0
     147.0       1.5
     159.0       1.0
     179.0      22.2
     180.0       2.7
     181.0      21.2
     182.0       2.4
     183.0       7.0
     207.0     100.0
     208.0       7.9
     209.0      96.7
     210.0       7.7
     211.0      31.5
     212.0       2.6
     213.0       3.6
     222.0      27.1
     223.0       2.6
     224.0      26.0
     225.0       2.5
     226.0       8.5
     228.0       1.0

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₈ H₅ Cl₃ O	0.038 g : 0.5 ml CDCl₃
2',3',4'-trichloroacetophenone

    Parameter     ppm  Hz

      D(A)         7.438
      D(B)         7.338
       J(A,B)          8.37
     
      D(C)         2.627

     Hz     ppm     Int.

   2236.15   7.454    122
   2227.84   7.426    212
   2205.02   7.350    212
   2196.71   7.322    122
    788.09   2.627   1000

¹H NMR	399.65 MHz
C₈ H₅ Cl₃ O	0.041 g : 0.5 ml CDCl₃
2',3',4'-trichloroacetophenone

    Assign.     Shift(ppm)

      A             7.455
      B             7.338
      C             2.634

     Hz     ppm     Int.

   2984.38   7.468    164
   2976.07   7.447    242
   2936.28   7.348    230
   2927.98   7.327    176
   1055.54   2.642     42
   1052.73   2.635   1000
   1049.44   2.626     26

in CDCl3