Geometry & MOs

Info

ID:	403136
PubChem CID:	135058908
Reduced:	PSH25C34 (1)
Stoich.:	ABC25D34 (1)
Weight, g/mol:	280.086622
ΔH_f, kcal/mol:	146.84
Dipole, Da:	5.7
IP(EA), eV:	-8.53(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/C2=CC=CC=C2P(=S)(C3=CC=CC=C3)C4=CC=CC=C4C#CC5=CC=CC=C5

DOS

IR

Vibrations