Propionitrile(107-12-0) IR1
Product NamePropionitrile
CAS107-12-0
Molecular FormulaC3H5N
Molecular Weight55.08
InChIInChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChIKey FVSKHRXBFJPNKK-UHFFFAOYSA-N
SmilesC(#N)CC
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MassMS-NW-0774 propionitrile C3H5N (Mass of molecular ion: 55)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.2 25.0 1.8 26.0 16.3 27.0 14.7 28.0 100.0 29.0 2.6 37.0 1.3 38.0 2.1 39.0 2.0 40.0 4.2 50.0 1.8 51.0 10.2 52.0 14.1 53.0 8.8 54.0 84.6 55.0 15.6 56.0 1.2
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C3 H5 N 10 vol% in CCl4 propionitrile 
Parameter ppm Hz
D(A) 1.289 D(B) 2.311 J(A,B) 7.605 EBERSOLE,S. ET AL. J.PHYS.CHEM. 68, 3430 (1964)
Hz ppm Int.704.84 2.349 146 697.22 2.324 463 689.62 2.299 486 682.04 2.273 170 394.21 1.314 509 386.62 1.289 1000 379.01 1.263 456
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1H NMR 89.56 MHz C3 H5 N 10.1 mol% in CDCl3 propionitrile Assign. Shift(ppm)
A 1.30 B 2.36
Hz ppm Int.223.63 2.497 99 222.75 2.488 96 215.44 2.406 364 208.63 2.330 252 207.81 2.321 443 200.88 2.243 151 200.06 2.234 137 123.31 1.377 456 116.06 1.296 1000 115.50 1.290 603 112.75 1.259 26 108.19 1.209 316 107.56 1.201 168
in CDCl3
liquid film
UV PHOTOLYSIS IN H2O2 AND H2O, 40C
