Geometry & MOs

Info

ID:	390897
PubChem CID:	135001467
Reduced:	NSF3O9H18C21 (1)
Stoich.:	ABC3D9E18F21 (1)
Weight, g/mol:	241.014185
ΔH_f, kcal/mol:	-357.55
Dipole, Da:	2.22
IP(EA), eV:	-9.67(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-2-nitrophenyl)butane-1,3-dione

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OS(=O)(=O)C(F)(F)F)C(=O)OC)C(C=C)C(C(=O)C2=CC=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations