Geometry & MOs

Info

ID:	374955
PubChem CID:	131407831
Reduced:	ClNO2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	237.055656
ΔH_f, kcal/mol:	-57.33
Dipole, Da:	4.35
IP(EA), eV:	-10.14(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations