35112-27-7

2,5-二氯苯甲酸乙酯(35112-27-7)質(zhì)譜(MS)

產(chǎn)品名稱:2,5-二氯苯甲酸乙酯

CAS:35112-27-7

分子式:C9H8Cl2O2

分子量: 219.06

InChI:InChI=1S/C9H8Cl2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

InChIKey: JSZYWIKNIZKJAN-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-KW-0166          
ethyl 2,5-dichlorobenzoate
C9H8Cl2O2           (Mass of molecular ion:    218)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.3
      27.0       5.7
      28.0       3.2
      29.0       9.7
      36.0       2.1
      38.0       1.0
      45.0      11.2
      50.0       3.4
      73.0       2.0
      74.0       9.2
      75.0      10.2
      84.0       2.4
      85.0       1.9
      99.0       1.0
     109.0      13.6
     110.0       5.7
     111.0       6.3
     112.0       2.0
     138.0       1.0
     139.0       1.5
     145.0      22.1
     146.0       2.6
     147.0      14.3
     148.0       1.5
     149.0       2.4
     173.0     100.0
     174.0      11.8
     175.0      64.8
     176.0       7.7
     177.0      10.9
     178.0       1.2
     183.0       5.7
     185.0       1.9
     190.0      27.5
     191.0       2.4
     192.0      17.7
     193.0       1.6
     194.0       3.0
     217.0       1.8
     218.0      22.1
     219.0       3.4
     220.0      14.3
     221.0       1.6
     222.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₈ Cl₂ O₂	0.05 ml : 0.5 ml CDCl₃
ethyl 2,5-dichlorobenzoate

    Assign.     Shift(ppm)

      A             7.789
      B             7.36
      C             4.400
      D             1.402

     Hz     ppm     Int.

   3114.38   7.793    288
   3112.92   7.790    391
   3111.33   7.786    289
   2942.38   7.363    877
   2940.92   7.359    668
   1769.41   4.428    214
   1762.21   4.410    561
   1755.13   4.392    576
   1747.92   4.374    213
    567.50   1.420    595
    564.94   1.414     42
    564.70   1.413     42
    564.33   1.413     43
    560.42   1.403   1000
    556.15   1.392     35
    553.22   1.385    578

in CDCl3