Geometry & MOs

Info

ID:

400086

PubChem CID:

135045198

Reduced:

N2O4H5C9 (1)

Stoich.:

A2B4C5D9 (1)

Weight, g/mol:

218.061076

ΔHf, kcal/mol:

-18.17

Dipole, Da:

4.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.920473

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-chloropropyl)-2-phenylpropanedinitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[N+]2=NOC(=C2C(=O)[O-])[O-]

DOS

IR

Vibrations