Geometry & MOs

Info

ID:	372476
PubChem CID:	131298293
Reduced:	ClO2N3H8C9 (1)
Stoich.:	AB2C3D8E9 (1)
Weight, g/mol:	223.040006
ΔH_f, kcal/mol:	-25.91
Dipole, Da:	2.58
IP(EA), eV:	-9.94(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(chloromethyl)-4-cyano-2-ethylbenzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC2=NC=CC(=C2N1)Cl

DOS

IR

Vibrations