Geometry & MOs

Info

ID:	294028
PubChem CID:	117422833
Reduced:	ClNO3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	267.066221
ΔH_f, kcal/mol:	-93.58
Dipole, Da:	6.44
IP(EA), eV:	-9.19(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-6-(isocyanatomethyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine

Drug info:

PubChemData

Smile

CCC1=C2C(=C(C=C1CN=C=O)Cl)OCCCO2

DOS

IR

Vibrations