Geometry & MOs

Info

ID:	285041
PubChem CID:	104092711
Reduced:	BrOC6H6 (2)
Stoich.:	ABC6D6 (2)
Weight, g/mol:	219.089543
ΔH_f, kcal/mol:	-12.56
Dipole, Da:	1.1
IP(EA), eV:	-8.61(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-nitro-2-pent-4-ynoxybenzene

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1Br)OCCCC#C)Br

DOS

IR

Vibrations