Geometry & MOs

Info

ID:	393333
PubChem CID:	135020180
Reduced:	BrO2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	244.109944
ΔH_f, kcal/mol:	-96.07
Dipole, Da:	4.13
IP(EA), eV:	-8.61(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-(2,5-dihydro-1-benzoxepin-7-yl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)/C=C/C(C2=CC(=C(C=C2Br)OC)OC)O)Br

DOS

IR

Vibrations