Geometry & MOs

Info

ID:	50416
PubChem CID:	12012948
Reduced:	NPF3O3H15C20 (1)
Stoich.:	ABC3D3E15F20 (1)
Weight, g/mol:	439.035192
ΔH_f, kcal/mol:	-161.49
Dipole, Da:	6.79
IP(EA), eV:	-10.18(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-chloro-5-(diphenylphosphorylmethyl)-4-nitro-2-(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)P(=O)(CC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C3=CC=CC=C3

DOS

IR

Vibrations