3-BROMOPROPIONITRILE(2417-90-5) MS
Product Name3-BROMOPROPIONITRILE
CAS2417-90-5
Molecular FormulaC3H4BrN
Molecular Weight133.97
InChIInChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
InChIKey CQZIEDXCLQOOEH-UHFFFAOYSA-N
SmilesC(#N)CCBr
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MassMS-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
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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
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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
in CDCl3
liquid film
nujol mull
4880 A,200 M,liquid
