Geometry & MOs

Info

ID:	374516
PubChem CID:	131330747
Reduced:	F3N3H4O4C6 (1)
Stoich.:	A3B3C4D4E6 (1)
Weight, g/mol:	305.94808
ΔH_f, kcal/mol:	-221.14
Dipole, Da:	0.86
IP(EA), eV:	-9.44(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-1-[2-(chloromethyl)-5-methylsulfanylphenyl]propan-1-one

Drug info:

PubChemData

Smile

C1=C(NC(=C(C1=O)N)[N+](=O)[O-])OC(F)(F)F

DOS

IR

Vibrations