Geometry & MOs

Info

ID:	341718
PubChem CID:	127264411
Reduced:	ClON3C9H16 (1)
Stoich.:	ABC3D9E16 (1)
Weight, g/mol:	324.05324
ΔH_f, kcal/mol:	-41.36
Dipole, Da:	2.49
IP(EA), eV:	-8.38(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

Drug info:

PubChemData

Smile

CN(C)CCOC1=CN=C(C=C1)N.Cl

DOS

IR

Vibrations