Geometry & MOs

Info

ID:	58936
PubChem CID:	24720930
Reduced:	ON2Cl3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	221.048821
ΔH_f, kcal/mol:	-77.23
Dipole, Da:	4.85
IP(EA), eV:	-9.34(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(3-cyano-4-fluorophenyl)-2-oxoacetate

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl

DOS

IR

Vibrations