Geometry & MOs

Info

ID:	412314
PubChem CID:	135085199
Reduced:	O3H14C15 (1)
Stoich.:	A3B14C15 (1)
Weight, g/mol:	167.073499
ΔH_f, kcal/mol:	-51.32
Dipole, Da:	2.21
IP(EA), eV:	-9.4(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-(2-ethynylphenyl)but-2-enenitrile

Drug info:

PubChemData

Smile

C=CC(CC1=CC=CC=C1)OC(=O)C2=CC=CO2

DOS

IR

Vibrations