Geometry & MOs

Info

ID:	279466
PubChem CID:	103844017
Reduced:	ClN3O3H12C13 (1)
Stoich.:	AB3C3D12E13 (1)
Weight, g/mol:	291.046235
ΔH_f, kcal/mol:	49.84
Dipole, Da:	5.64
IP(EA), eV:	-10.18(-2.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

C#CCN(CC1CC1)C(=O)C2=CC(=NC=C2[N+](=O)[O-])Cl

DOS

IR

Vibrations