Geometry & MOs

Info

ID:	374004
PubChem CID:	131322243
Reduced:	BrSO2H11C12 (1)
Stoich.:	ABC2D11E12 (1)
Weight, g/mol:	217.146664
ΔH_f, kcal/mol:	-63.71
Dipole, Da:	3.87
IP(EA), eV:	-8.91(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)butanenitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1C(=CS2)CBr)CC(=O)O

DOS

IR

Vibrations