Geometry & MOs

Info

ID:	374196
PubChem CID:	131325323
Reduced:	NO2C12H13 (1)
Stoich.:	AB2C12D13 (1)
Weight, g/mol:	203.094629
ΔH_f, kcal/mol:	-48.36
Dipole, Da:	2.61
IP(EA), eV:	-10.45(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-6-cyanobenzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C=CC(=C1)C(=O)O)C#N

DOS

IR

Vibrations