Geometry & MOs

Info

ID:	371905
PubChem CID:	131278480
Reduced:	BrIO3H8C9 (1)
Stoich.:	ABC3D8E9 (1)
Weight, g/mol:	286.99572
ΔH_f, kcal/mol:	-85.14
Dipole, Da:	5.14
IP(EA), eV:	-9.2(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-2-fluoro-5-hydroxy-6-methoxyphenyl)-2-methylpropanenitrile

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)I)CC(=O)O)Br

DOS

IR

Vibrations