Geometry & MOs

Info

ID:	339095
PubChem CID:	127260352
Reduced:	ClO2C12H13 (1)
Stoich.:	AB2C12D13 (1)
Weight, g/mol:	203.094629
ΔH_f, kcal/mol:	-83.51
Dipole, Da:	2.27
IP(EA), eV:	-10.0(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyanobutyl benzoate

Drug info:

PubChemData

Smile

C1CC(C(C1)Cl)OC(=O)C2=CC=CC=C2

DOS

IR

Vibrations