Geometry & MOs

Info

ID:	18351
PubChem CID:	539801
Reduced:	NCl3O5H10C12 (1)
Stoich.:	AB3C5D10E12 (1)
Weight, g/mol:	352.962456
ΔH_f, kcal/mol:	-134.31
Dipole, Da:	3.45
IP(EA), eV:	-11.02(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl] acetate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations