Geometry & MOs

Info

ID:	411348
PubChem CID:	135084171
Reduced:	BrNO3C12H16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	228.131429
ΔH_f, kcal/mol:	-113.57
Dipole, Da:	2.45
IP(EA), eV:	-9.32(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethynyloct-6-yn-4-yl)-4-fluorobenzene

Drug info:

PubChemData

Smile

CC(COC)N(C1=CC=CC=C1Br)C(=O)OC

DOS

IR

Vibrations