Geometry & MOs

Info

ID:	372875
PubChem CID:	131306420
Reduced:	O3F4H6C9 (1)
Stoich.:	A3B4C6D9 (1)
Weight, g/mol:	236.017497
ΔH_f, kcal/mol:	-314.2
Dipole, Da:	6.78
IP(EA), eV:	-10.4(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-amino-2-(chloromethyl)-1-benzothiophen-4-yl]acetonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)F)C(=O)O)OC(F)(F)F

DOS

IR

Vibrations