Geometry & MOs

Info

ID:	384543
PubChem CID:	134977198
Reduced:	BrOPCl3H17C20 (1)
Stoich.:	ABCD3E17F20 (1)
Weight, g/mol:	214.060549
ΔH_f, kcal/mol:	-18.04
Dipole, Da:	4.54
IP(EA), eV:	-9.29(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-[3-(trifluoromethyl)phenyl]but-2-enal

Drug info:

PubChemData

Smile

C1=CC(=CC=C1P(CCO)(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)Br)Cl

DOS

IR

Vibrations