Geometry & MOs

Info

ID:	390918
PubChem CID:	135001563
Reduced:	OPRuCl2C29H48 (1)
Stoich.:	ABCD2E29F48 (1)
Weight, g/mol:	272.102414
ΔH_f, kcal/mol:	1.64
Dipole, Da:	24.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765646
Charge, e:	0

Chem-info

IUPAC name:

butyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)OC1=CC=CC=C1C=C.C1CCC(CC1)[PH+](C2CCCCC2)C3CCCCC3.Cl[Ru]Cl

DOS

IR

Vibrations