Geometry & MOs

Info

ID:	52320
PubChem CID:	12015147
Reduced:	BrPSH20C23 (1)
Stoich.:	ABCD20E23 (1)
Weight, g/mol:	201.09652
ΔH_f, kcal/mol:	86.13
Dipole, Da:	5.42
IP(EA), eV:	-8.7(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)P(CC2=CSC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)Br

DOS

IR

Vibrations