Geometry & MOs

Info

ID:	374956
PubChem CID:	131407832
Reduced:	ClNO2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	237.055656
ΔH_f, kcal/mol:	-55.03
Dipole, Da:	5.94
IP(EA), eV:	-10.12(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-(chloromethyl)-6-cyanophenyl]propanoate

Drug info:

PubChemData

Smile

COC(=O)CCC1=C(C(=CC=C1)CCl)C#N

DOS

IR

Vibrations