Geometry & MOs

Info

ID:	372165
PubChem CID:	131294063
Reduced:	Br2O3H8C9 (1)
Stoich.:	A2B3C8D9 (1)
Weight, g/mol:	200.069811
ΔH_f, kcal/mol:	-88.28
Dipole, Da:	3.19
IP(EA), eV:	-8.97(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]acetonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)O)Br)C(=O)CBr

DOS

IR

Vibrations