Geometry & MOs

Info

ID:	89622
PubChem CID:	49963132
Reduced:	NO3H15C16 (1)
Stoich.:	AB3C15D16 (1)
Weight, g/mol:	237.115364
ΔH_f, kcal/mol:	-40.7
Dipole, Da:	4.75
IP(EA), eV:	-8.47(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2,4-dimethylphenyl)-hydroxymethyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(C2=CC=C(C=C2)C#N)O)OC

DOS

IR

Vibrations