Geometry & MOs

Info

ID:	160005
PubChem CID:	57304372
Reduced:	ClN3O3C9H10 (1)
Stoich.:	AB3C3D9E10 (1)
Weight, g/mol:	221.967291
ΔH_f, kcal/mol:	-38.5
Dipole, Da:	5.84
IP(EA), eV:	-9.42(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-4-(5-chlorothiophen-2-yl)butanal

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])Cl)N

DOS

IR

Vibrations