Geometry & MOs

Info

ID:	371799
PubChem CID:	131271701
Reduced:	BrNO3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	268.96876
ΔH_f, kcal/mol:	-67.97
Dipole, Da:	4.97
IP(EA), eV:	-10.32(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-5-cyano-4-(hydroxymethyl)benzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations