Geometry & MOs

Info

ID:

385476

PubChem CID:

134979191

Reduced:

BH3N3C4 (1)

Stoich.:

AB3C3D4 (1)

Weight, g/mol:

254.057281

ΔHf, kcal/mol:

104.93

Dipole, Da:

5.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757840

Charge, e:

 0

Chem-info

IUPAC name:

2-(1-phenylsulfanylethenyl)-1,3,2-benzodioxaborole

Drug info:

PubChemData

Smile

[B-](C#N)N1C=CC=N1

DOS

IR

Vibrations