Geometry & MOs

Info

ID:	374195
PubChem CID:	131325318
Reduced:	BrNOC12H18 (1)
Stoich.:	ABCD12E18 (1)
Weight, g/mol:	203.094629
ΔH_f, kcal/mol:	-45.53
Dipole, Da:	3.17
IP(EA), eV:	-8.73(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-4-cyanobenzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1COCC2=CN(C(=C12)Br)C

DOS

IR

Vibrations