Geometry & MOs

Info

ID:	371795
PubChem CID:	131271685
Reduced:	BrNO3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	268.96876
ΔH_f, kcal/mol:	-68.75
Dipole, Da:	5.73
IP(EA), eV:	-10.26(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-bromo-4-cyano-5-(hydroxymethyl)benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC(=C1Br)C#N)CO

DOS

IR

Vibrations