Geometry & MOs

Info

ID:	25255
PubChem CID:	621650
Reduced:	O4S4C13H14 (1)
Stoich.:	A4B4C13D14 (1)
Weight, g/mol:	280.071114
ΔH_f, kcal/mol:	-125.45
Dipole, Da:	4.43
IP(EA), eV:	-7.94(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC(=C2SC=C(S2)C)S1)C(=O)OCC

DOS

IR

Vibrations