Geometry & MOs

Info

ID:	340611
PubChem CID:	127262622
Reduced:	Cl2N2C17H28 (1)
Stoich.:	A2B2C17D28 (1)
Weight, g/mol:	357.03644
ΔH_f, kcal/mol:	-66.4
Dipole, Da:	0.87
IP(EA), eV:	-8.74(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(2-bromophenyl)-5-cyanobenzoate

Drug info:

PubChemData

Smile

CN1CCC2(CC1)CCN(CC2)CC3=CC=CC=C3.Cl.Cl

DOS

IR

Vibrations