Geometry & MOs

Info

ID:	124423
PubChem CID:	50882983
Reduced:	N2O4H8C9 (1)
Stoich.:	A2B4C8D9 (1)
Weight, g/mol:	242.034586
ΔH_f, kcal/mol:	-20.52
Dipole, Da:	3.16
IP(EA), eV:	-9.37(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetyloxy-3-chloro-5-ethylbenzoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)[N+](=O)[O-])OC)C#N

DOS

IR

Vibrations