Geometry & MOs

Info

ID:	373181
PubChem CID:	131311169
Reduced:	BrNO2C12H16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	165.058992
ΔH_f, kcal/mol:	-69.58
Dipole, Da:	3.54
IP(EA), eV:	-9.13(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-2-(hydroxymethyl)-6-methylbenzonitrile

Drug info:

PubChemData

Smile

CC(C1=C(C=C(C=C1)Br)O)N2CCOCC2

DOS

IR

Vibrations