3-Chloropropiononitrile(542-76-7) IR1
Product Name3-Chloropropiononitrile
CAS542-76-7
Molecular FormulaC3H4ClN
Molecular Weight89.52
InChIInChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKey GNHMRTZZNHZDDM-UHFFFAOYSA-N
SmilesC(#N)CCCl
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MassMS-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
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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
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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
in CDCl3
liquid film
4880 A,200 M,liquid
