Geometry & MOs

Info

ID:	399062
PubChem CID:	135037433
Reduced:	NSO3C14H17 (1)
Stoich.:	ABC3D14E17 (1)
Weight, g/mol:	244.045506
ΔH_f, kcal/mol:	-104.66
Dipole, Da:	5.61
IP(EA), eV:	-9.0(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene

Drug info:

PubChemData

Smile

C1CCC2[C@@H](C1)OC(=O)N2[S@@](=O)CC3=CC=CC=C3

DOS

IR

Vibrations