Geometry & MOs

Info

ID:	371793
PubChem CID:	131271679
Reduced:	BrNO3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	268.96876
ΔH_f, kcal/mol:	-67.82
Dipole, Da:	3.9
IP(EA), eV:	-10.51(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations