Geometry & MOs

Info

ID:	374179
PubChem CID:	131325109
Reduced:	NOCl2F3H6C8 (1)
Stoich.:	ABC2D3E6F8 (1)
Weight, g/mol:	219.071785
ΔH_f, kcal/mol:	-199.87
Dipole, Da:	1.81
IP(EA), eV:	-9.46(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-hydroxythian-3-yl)benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1O)Cl)C(C(F)(F)F)N)Cl

DOS

IR

Vibrations