Geometry & MOs

Info

ID:	392145
PubChem CID:	135013313
Reduced:	CH (16)
Stoich.:	AB (16)
Weight, g/mol:	318.086764
ΔH_f, kcal/mol:	75.71
Dipole, Da:	1.05
IP(EA), eV:	-8.94(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzoate

Drug info:

PubChemData

Smile

CCC(=C)C#CC1C=C(C2=CC=CC=C12)C

DOS

IR

Vibrations