93-76-5

2,4,5-三氯苯氧乙酸(93-76-5)Raman光譜

產(chǎn)品名稱:2,4,5-三氯苯氧乙酸

CAS:93-76-5

分子式:C8H5Cl3O3

分子量: 255.48

InChI:InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

InChIKey: SMYMJHWAQXWPDB-UHFFFAOYSA-N

Smiles:C(O)(=O)COC1=CC(Cl)=C(Cl)C=C1Cl

Mass

MS-NW-4882          
(2,4,5-trichlorophenoxy)acetic acid
C8H5Cl3O3           (Mass of molecular ion:    254)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      14.0       1.9
      17.0       2.2
      18.0      10.6
      28.0      16.6
      29.0       5.0
      31.0      12.0
      32.0       5.0
      35.5       1.0
      36.5       5.3
      37.5       3.0
      39.0       1.7
      43.0       3.9
      43.5       1.1
      44.5       2.2
      45.5       5.0
      47.0       1.0
      48.0       1.1
      49.0       1.4
      50.0       2.5
      53.0       1.6
      59.0       3.9
      60.0       1.5
      61.0       5.8
      62.0       8.1
      63.0       1.6
      72.0       3.4
      73.0       5.9
      74.0       9.6
      75.0       3.2
      77.0       1.3
      83.0       3.4
      84.0       3.9
      85.0       2.8
      86.0       1.4
      87.0       1.2
      96.0       2.7
      97.0      19.7
      98.0       2.2
      99.0       7.3
     107.0       6.2
     108.0       5.1
     109.0      12.3
     110.0       2.8
     111.0       6.3
     112.0       1.1
     113.0       1.7
     119.0       1.1
     128.0       1.1
     131.0       1.6
     132.0       6.9
     133.0       4.4
     134.0       4.8
     135.0       2.4
     141.0       1.1
     143.0       9.6
     144.0       6.5
     145.0      14.8
     146.0      11.7
     147.0       8.0
     148.0       5.9
     149.0       2.9
     150.0       1.3
     151.0       1.1
     160.0       3.8
     161.0       1.1
     162.0       4.6
     163.0       2.0
     164.0       1.8
     165.0       1.1
     167.0      24.2
     168.0       1.6
     169.0      23.9
     170.0       1.5
     171.0       7.9
     173.0       2.1
     175.0       2.2
     177.0       2.6
     179.0      16.0
     180.0       2.2
     181.0      17.3
     182.0       2.1
     183.0       7.5
     185.0       1.8
     190.0       1.2
     191.0       2.0
     192.0       2.6
     193.0       1.4
     194.0       1.5
     195.0      17.5
     196.0     100.0
     197.0      22.9
     198.0      94.8
     199.0      12.0
     200.0      30.9
     201.0       2.8
     202.0       3.6
     209.0      22.5
     210.0       2.4
     211.0      22.0
     212.0       1.9
     213.0       7.0
     219.0       7.3
     220.0       1.8
     221.0       4.7
     222.0       1.1
     250.0       4.2
     252.0       2.5
     254.0      66.8
     255.0       6.2
     256.0      64.5
     257.0       6.1
     258.0      21.2
     259.0       1.9
     260.0       2.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₅ Cl₃ O₃	0.037 g : 0.5 ml DMSO-d₆
(2,4,5-trichlorophenoxy)acetic acid

    Assign.     Shift(ppm)

      A            13.2
      B             7.828
      C             7.427
      D             4.914

     Hz     ppm     Int.

   5288.02  13.232     60
   3130.32   7.833     24
   3128.48   7.829    311
   3126.10   7.823    171
   3119.88   7.807     55
   3119.51   7.806     53
   3119.14   7.805     51
   2968.58   7.428    488
   2963.82   7.417     80
   1972.15   4.935     24
   1971.79   4.934     24
   1964.09   4.915   1000

KBr disc