Geometry & MOs

Info

ID:	50417
PubChem CID:	12012949
Reduced:	ClNPF3O3H14C20 (1)
Stoich.:	ABCD3E3F14G20 (1)
Weight, g/mol:	439.035192
ΔH_f, kcal/mol:	-177.29
Dipole, Da:	7.72
IP(EA), eV:	-10.01(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations