Geometry & MOs

Info

ID:

401053

PubChem CID:

135049936

Reduced:

NO2S2C19H20 (1)

Stoich.:

AB2C2D19E20 (1)

Weight, g/mol:

266.13068

ΔHf, kcal/mol:

-28.48

Dipole, Da:

2.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.086565

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-benzyl-3-methylphenyl)butane-1,3-dione

Drug info:

PubChemData

Smile

CCOC(=O)CN(C1CC(=[S+]S1)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations