乙醇-2-氯碳酸酯(2:1)(623-97-2)紅外圖譜(IR1)
分子式:C5H8Cl2O3
分子量: 187.02
InChI:InChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2
InChIKey: WQULVXNWEYLDJY-UHFFFAOYSA-N
Smiles:C(=O)(OCCCl)OCCCl
-
Mass
MS-NW-4218
bis(2-chloroethyl) carbonate
C5H8Cl2O3 (Mass of molecular ion: 186)
Source Temperature: 240 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
14.0 1.1
15.0 3.0
26.0 3.4
27.0 65.7
28.0 5.8
29.0 4.5
30.0 3.0
31.0 27.0
43.0 2.7
44.0 3.1
45.0 4.1
49.0 4.9
50.0 1.1
51.0 1.6
57.0 1.1
61.0 1.0
62.0 53.4
63.0 100.0
64.0 19.0
65.0 31.8
79.0 1.0
93.0 8.2
95.0 2.6
125.0 3.7
127.0 1.1
151.0 2.0
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
89.56 MHz |
| C5 H8 Cl2 O3
|
0.02 ml : 0.5 ml CDCl3
|
| bis(2-chloroethyl) carbonate
|
 |
Assign. Shift(ppm)
A 4.405
B 3.722
|
Hz ppm Int.
401.13 4.479 419
400.63 4.474 392
395.50 4.417 1000
394.13 4.401 506
389.56 4.350 652
338.75 3.783 649
333.75 3.727 506
332.44 3.712 989
329.94 3.685 43
327.31 3.655 438
326.81 3.650 392
-
| 1H NMR |
300 MHz |
| C5 H8 Cl2 O3
|
50 vol% in CCl4
|
| bis(2-chloroethyl) carbonate
|
|
Parameter ppm Hz
D(A) 3.70
D(B) 4.33
J(A,A') -11.9
J(A,B) 6.59
J(A,B') 4.65
J(A',B) 4.65
J(A',B') 6.59
J(B,B') -11.9
HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)
|
Hz ppm Int.
1304.71 4.349 804
1299.91 4.333 632
1299.18 4.331 997
1298.06 4.327 562
1293.47 4.312 911
1115.54 3.718 911
1110.94 3.703 563
1109.83 3.699 1000
1109.10 3.697 633
1104.30 3.681 804