Cyclopropanecarbonitrile(5500-21-0)IR
Product NameCyclopropanecarbonitrile
CAS5500-21-0
Molecular FormulaC4H5N
Molecular Weight67.09
InChIInChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
InChIKey AUQDITHEDVOTCU-UHFFFAOYSA-N
SmilesC1(C#N)CC1
-
Parameter ppm Hz
D(A) 1.356 D(B) 0.944 D(C) 0.943 J(A,B) 8.43 J(A,B') 8.43 J(A,C) 5.12 J(A,C') 5.12 J(B,B') 9.18 J(B,C) -4.72 J(B,C') 7.08 J(B',C) 7.08 J(B',C') -4.72 J(C,C') 9.49 CRECELY,K.M. ET AL. J.MOL.SPECTROSC. 30, 184 (1969) J(C-13,B) & J(C-13,B'):167.04HZ, J(C-13,C) & J(C-13,C'):165.50HZ. ASSUMED J(CIS) > J(TRANS).Spectral Code: 1H NMR : parameter neat
