3-Chloropropiononitrile(542-76-7) 1H NMR
Molecular FormulaC3H4ClN
Molecular Weight89.52
InChIInChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKey GNHMRTZZNHZDDM-UHFFFAOYSA-N
SmilesC(#N)CCCl
-

Mass
MS-NW-4911
3-chloropropionitrile
C3H4ClN (Mass of molecular ion: 89)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
14.0 1.0
25.0 2.5
26.0 17.8
27.0 17.1
28.0 13.7
35.0 1.5
36.0 2.8
37.0 1.3
38.0 2.0
39.0 1.8
40.0 1.9
44.0 1.2
47.0 1.2
48.0 1.6
49.0 96.7
50.0 2.4
51.0 31.8
52.0 17.9
53.0 15.6
54.0 100.0
55.0 4.2
61.0 2.6
62.0 1.3
63.0 1.1
89.0 16.6
91.0 5.1
parameter in CDCl3
parameter neat
-

1H NMR |
300 MHz |
C3 H4 Cl N
|
0.04 ml : 0.5 ml CDCl3
|
3-chloropropionitrile
|
 |
Parameter ppm Hz
D(A) 3.704
D(B) 2.860
J(A,B) 6.53
|
Hz ppm Int.
1117.82 3.726 478
1111.28 3.704 1000
1104.76 3.683 532
864.45 2.881 532
857.92 2.860 1000
851.39 2.838 478
-

1H NMR |
300 MHz |
C3 H4 Cl N
|
neat
|
3-chloropropionitrile
|
 |
Parameter ppm Hz
D(A) 3.69
D(B) 2.86
J(A,A') -10.83
J(A,B) 7.33
J(A,B') 5.17
J(A',B) 5.17
J(A',B') 7.33
J(B,B') -17.50
HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)
|
Hz ppm Int.
1113.33 3.711 521
1107.13 3.690 1000
1100.84 3.669 580
864.17 2.881 580
857.88 2.860 1000
851.67 2.839 524