Geometry & MOs

Info

ID:	396661
PubChem CID:	135028997
Reduced:	BrCuHC2F2O2 (1)
Stoich.:	ABCD2E2F2 (1)
Weight, g/mol:	292.073559
ΔH_f, kcal/mol:	-143.0
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754059
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(2-oxo-4-phenylbut-3-ynoyl)benzoate

Drug info:

PubChemData

Smile

C(=O)(C(F)(F)Br)O.[Cu]

DOS

IR

Vibrations