Geometry & MOs

Info

ID:	374034
PubChem CID:	131322699
Reduced:	BrON3H8C9 (1)
Stoich.:	ABC3D8E9 (1)
Weight, g/mol:	336.94113
ΔH_f, kcal/mol:	47.65
Dipole, Da:	2.99
IP(EA), eV:	-8.98(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-cyano-3-(difluoromethyl)-2-iodobenzoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C2=NNN=C2

DOS

IR

Vibrations