Geometry & MOs

Info

ID:	46270
PubChem CID:	10523617
Reduced:	BrO6H9C16 (1)
Stoich.:	AB6C9D16 (1)
Weight, g/mol:	375.97688
ΔH_f, kcal/mol:	-177.24
Dipole, Da:	3.49
IP(EA), eV:	-9.86(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromophenyl)methyl]-2-methyl-1,1-dioxothiochromen-4-one

Drug info:

PubChemData

Smile

C1=C(C=C(C=C1O)O)C2=CC(=O)C3=C(O2)C(=CC(=C3)Br)C(=O)O

DOS

IR

Vibrations