Geometry & MOs

Info

ID:	399421
PubChem CID:	135040188
Reduced:	FNOC13H14 (1)
Stoich.:	ABCD13E14 (1)
Weight, g/mol:	254.074308
ΔH_f, kcal/mol:	-59.07
Dipole, Da:	5.83
IP(EA), eV:	-9.03(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[2-(4-fluorophenyl)ethynyl]benzoate

Drug info:

PubChemData

Smile

CN(C1=CC(=O)CCC1)C2=CC(=CC=C2)F

DOS

IR

Vibrations