Geometry & MOs

Info

ID:	294366
PubChem CID:	117454544
Reduced:	ClO3C15H19 (1)
Stoich.:	AB3C15D19 (1)
Weight, g/mol:	282.102272
ΔH_f, kcal/mol:	-132.05
Dipole, Da:	3.53
IP(EA), eV:	-8.84(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butanal

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)C2(CC2)CC(=O)O)Cl

DOS

IR

Vibrations