Geometry & MOs

Info

ID:	318345
PubChem CID:	126650592
Reduced:	SO4F9H15C24 (1)
Stoich.:	AB4C9D15E24 (1)
Weight, g/mol:	343.96598
ΔH_f, kcal/mol:	-523.28
Dipole, Da:	9.84
IP(EA), eV:	-9.71(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-bromo-5-(trifluoromethyl)phenyl]benzoic acid

Drug info:

PubChemData

Smile

C1COC2=C([C@@H]1C3=C(C=C(C=C3)C(F)(F)F)CCF)C=CC(=C2)S(=O)(=O)OC4=C(C(=C(C(=C4F)F)F)F)F

DOS

IR

Vibrations