Pyrrole(109-97-7) IR1
Molecular FormulaC4H5N
Molecular Weight67.09
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
InChIKey KAESVJOAVNADME-UHFFFAOYSA-N
SmilesN1C=CC=C1
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MassMS-NW-5065 pyrrole C4H5N (Mass of molecular ion: 67)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.1 27.0 1.1 28.0 22.2 32.5 1.2 33.5 4.6 36.0 1.0 37.0 5.6 38.0 9.1 39.0 37.6 40.0 34.7 41.0 40.4 42.0 1.2 52.0 1.6 66.0 5.9 67.0 100.0 68.0 5.0
90 MHz in CDCl3
parameter neat
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1H NMR 89.56 MHz C4 H5 N 0.04 ml : 0.5 ml CDCl3 pyrrole 
Assign. Shift(ppm)
A 8. B 6.737 C 6.235
Hz ppm Int.726.00 8.107 26 606.94 6.777 443 604.63 6.752 905 602.56 6.729 1000 600.31 6.703 566 596.56 6.662 30 561.75 6.273 463 559.50 6.248 966 557.38 6.224 919 555.25 6.200 450 551.38 6.157 32
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1H NMR 300 MHz C4 H5 N neat pyrrole Parameter ppm Hz
D(A) 6.326 D(B) 6.139 D(C) 7.251 J(A,A') 1.86 J(A,B) 2.73 J(A,B') 1.37 J(A,C) 2.59 J(A',B) 1.37 J(A',B') 2.73 J(A',C) 2.59 J(B,B') 3.63 J(B,C) 2.53 J(B',C) 2.53 FUKUI,H. ET AL. MOL.PHYS. 18, 217 (1970)
Hz ppm Int.2180.44 7.268 120 2177.89 7.260 447 2175.32 7.251 671 2172.77 7.243 462 2170.21 7.234 127 1901.17 6.337 477 1899.06 6.330 899 1896.72 6.322 952 1894.51 6.315 536 1844.96 6.150 543 1842.72 6.142 1000 1840.55 6.135 926 1838.36 6.128 468
in CDCl3
liquid film
