515-84-4

三氯乙酸乙酯(515-84-4)质谱(MS)

产品名称:三氯乙酸乙酯

CAS:515-84-4

分子式:C4H5Cl3O2

分子量: 191.44

InChI:InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChIKey: SJMLNDPIJZBEKY-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C(Cl)(Cl)Cl

Mass

MS-IW-6144          
ethyl trichloroacetate
C4H5Cl3O2           (Mass of molecular ion:    190)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.4
      26.0       1.8
      27.0      21.8
      28.0       4.6
      29.0     100.0
      30.0       5.1
      36.0       1.8
      43.0       2.8
      44.0       2.9
      45.0       2.9
      47.0       5.7
      49.0       2.3
      63.0       3.6
      65.0       1.2
      73.0       1.6
      82.0       9.1
      83.0       8.7
      84.0       5.8
      85.0       5.6
      86.0       1.0
      99.0       1.3
     110.0       3.7
     111.0       6.3
     112.0       2.5
     113.0       4.1
     117.0      31.1
     119.0      30.0
     121.0       9.7
     123.0       1.0
     127.0       1.1
     145.0       1.6
     147.0       2.3
     149.0       1.3
     155.0       6.7
     157.0       4.3

parameter neat

400 MHz in CDCl3

¹H NMR	300 MHz
C₄ H₅ Cl₃ O₂	neat
ethyl trichloroacetate

    Parameter     ppm  Hz

      D(A)         1.399
      D(B)         4.415
       J(A,B)          7.11
     
     RATTET,L.S. & GOLDSTEIN,J.H. J.PHYS.CHEM. 73, 4400 (1969)

     Hz     ppm     Int.

   1335.22   4.451    163
   1328.12   4.427    494
   1320.99   4.403    502
   1313.89   4.380    171
    426.77   1.423    507
    419.70   1.399   1000
    412.60   1.375    491

¹H NMR	399.65 MHz
C₄ H₅ Cl₃ O₂	0.05 ml : 0.5 ml CDCl₃
ethyl trichloroacetate

    Assign.     Shift(ppm)

      A             4.439
      B             1.419

     Hz     ppm     Int.

   1785.03   4.467    216
   1777.95   4.449    573
   1770.75   4.431    590
   1763.67   4.414    228
    574.46   1.438    598
    571.90   1.432     21
    567.26   1.420   1000
    560.18   1.402    597

in CDCl3