Geometry & MOs

Info

ID:	292991
PubChem CID:	117369009
Reduced:	BrClNOH5C8 (1)
Stoich.:	ABCDE5F8 (1)
Weight, g/mol:	246.0459
ΔH_f, kcal/mol:	12.73
Dipole, Da:	1.34
IP(EA), eV:	-9.5(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-chloro-2-fluoro-3-methoxyphenyl)butanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1Cl)Br)C#N

DOS

IR

Vibrations