3-溴丙腈(2417-90-5)Raman光譜
InChI:InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
InChIKey: CQZIEDXCLQOOEH-UHFFFAOYSA-N
Smiles:C(#N)CCBr
-
Mass
MS-NW-8900
3-bromopropionitrile
C3H4BrN (Mass of molecular ion: 133)
Source Temperature: 270 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
25.0 2.4
26.0 26.3
27.0 21.3
28.0 32.1
37.0 1.6
38.0 2.6
39.0 1.9
40.0 1.2
50.0 1.7
51.0 11.5
52.0 29.9
53.0 37.9
54.0 100.0
55.0 3.8
79.0 2.6
80.0 1.9
81.0 2.6
82.0 1.9
93.0 23.4
94.0 1.0
95.0 22.5
105.0 1.0
106.0 1.1
107.0 1.0
133.0 49.1
134.0 2.7
135.0 48.0
136.0 2.4
90 MHz in CDCl3
parameter neat
-
| 1H NMR |
89.56 MHz |
| C3 H4 Br N
|
0.04 ml : 0.5 ml CDCl3
|
| 3-bromopropionitrile
|
 |
Assign. Shift(ppm)
A 3.520
B 2.982
|
Hz ppm Int.
323.06 3.608 322
322.06 3.597 325
316.56 3.535 459
316.06 3.530 519
315.44 3.523 1000
309.63 3.458 557
308.88 3.449 511
273.19 3.051 553
272.50 3.043 501
266.63 2.978 987
266.00 2.971 485
265.50 2.965 377
264.00 2.948 30
260.06 2.904 323
259.06 2.893 300
-
| 1H NMR |
300 MHz |
| C3 H4 Br N
|
neat
|
| 3-bromopropionitrile
|
|
Parameter ppm Hz
D(A) 3.53
D(B) 3.00
J(A,A') -10.40
J(A,B) 7.56
J(A,B') 5.17
J(A',B) 5.17
J(A',B') 7.56
J(B,B') -17.15
HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)
|
Hz ppm Int.
1065.50 3.552 505
1059.21 3.531 1000
1052.77 3.509 601
906.23 3.021 601
899.79 2.999 1000
893.51 2.978 505