Geometry & MOs

Info

ID:	226169
PubChem CID:	87326008
Reduced:	BrNC12H14 (1)
Stoich.:	ABC12D14 (1)
Weight, g/mol:	210.069222
ΔH_f, kcal/mol:	29.73
Dipole, Da:	3.02
IP(EA), eV:	-9.16(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methylphenyl) 4-fluoro-3-oxobutanoate

Drug info:

PubChemData

Smile

C=CCN([C@@H]1CCC2=CC=CC=C12)Br

DOS

IR

Vibrations