Geometry & MOs

Info

ID:	58521
PubChem CID:	24702236
Reduced:	BrFNOC11H13 (1)
Stoich.:	ABCDE11F13 (1)
Weight, g/mol:	321.96631
ΔH_f, kcal/mol:	-91.07
Dipole, Da:	3.18
IP(EA), eV:	-9.67(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-bromophenyl)methylsulfanyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1=C(C=C(C=C1)F)Br

DOS

IR

Vibrations