Geometry & MOs

Info

ID:	375071
PubChem CID:	131465426
Reduced:	BrClON2F3H5C7 (1)
Stoich.:	ABCD2E3F5G7 (1)
Weight, g/mol:	280.951
ΔH_f, kcal/mol:	-177.0
Dipole, Da:	5.36
IP(EA), eV:	-9.88(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-bromo-7-(hydroxymethyl)-1-benzothiophen-4-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=C(C(=C(N=C1OC(F)(F)F)Br)Cl)CN

DOS

IR

Vibrations