Geometry & MOs

Info

ID:	373630
PubChem CID:	131318078
Reduced:	BrISO2H6C10 (1)
Stoich.:	ABCD2E6F10 (1)
Weight, g/mol:	294.96665
ΔH_f, kcal/mol:	-25.46
Dipole, Da:	4.13
IP(EA), eV:	-9.34(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(bromomethyl)-3-(hydroxymethyl)-1-benzothiophen-2-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=CC(=C2C(=C1CBr)C(=CS2)C(=O)O)I

DOS

IR

Vibrations