Geometry & MOs

Info

ID:	294789
PubChem CID:	117492135
Reduced:	BrFO4C11H12 (1)
Stoich.:	ABC4D11E12 (1)
Weight, g/mol:	309.03644
ΔH_f, kcal/mol:	-186.24
Dipole, Da:	7.93
IP(EA), eV:	-9.47(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(9-bromo-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile

Drug info:

PubChemData

Smile

CC(C1=C(C=C(C(=C1Br)OC)OC)F)C(=O)O

DOS

IR

Vibrations