Geometry & MOs

Info

ID:	80689
PubChem CID:	49835892
Reduced:	BrClH3N3C6 (1)
Stoich.:	ABC3D3E6 (1)
Weight, g/mol:	243.143059
ΔH_f, kcal/mol:	81.4
Dipole, Da:	0.46
IP(EA), eV:	-9.72(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Drug info:

PubChemData

Smile

C1=C2C(=NC=NN2C=C1Br)Cl

DOS

IR

Vibrations