Geometry & MOs

Info

ID:

405954

PubChem CID:

135076053

Reduced:

CrOH7C9 (1)

Stoich.:

ABC7D9 (1)

Weight, g/mol:

207.0354

ΔHf, kcal/mol:

170.42

Dipole, Da:

7.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.470607

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-ethylsulfanylethynyl)-4-nitrobenzene

Drug info:

PubChemData

Smile

COC(=[Cr])C#CC1=C[CH]C=C1

DOS

IR

Vibrations