Geometry & MOs

Info

ID:	124887
PubChem CID:	50901488
Reduced:	O8C25H38 (1)
Stoich.:	A8B25C38 (1)
Weight, g/mol:	271.060884
ΔH_f, kcal/mol:	-347.51
Dipole, Da:	3.1
IP(EA), eV:	-9.54(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-phenylethynyl)-5-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC(C)OC(=O)[C@@H]1[C@@H]2[C@@H]([C@H](C([C@H](O2)C[C@@H](COCC3=CC=CC=C3)OC)(C)C)OC)OCO1

DOS

IR

Vibrations