Geometry & MOs

Info

ID:	48309
PubChem CID:	10538798
Reduced:	BCl2F3H3C6 (1)
Stoich.:	AB2C3D3E6 (1)
Weight, g/mol:	253.058637
ΔH_f, kcal/mol:	-212.79
Dipole, Da:	9.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818617
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 4-methyl-5-nitrobenzene-1,2-dicarboxylate

Drug info:

PubChemData

Smile

[B-](C1=C(C=C(C=C1)Cl)Cl)(F)(F)F

DOS

IR

Vibrations