Geometry & MOs

Info

ID:	125824
PubChem CID:	50940643
Reduced:	BrNO3C18H20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	219.149906
ΔH_f, kcal/mol:	-111.23
Dipole, Da:	3.73
IP(EA), eV:	-9.01(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=C(C=C2)Br)C(=O)C)C)C

DOS

IR

Vibrations