Ferroin

Catalog Number	ACM14634914-1
CAS	14634-91-4
Structure
Synonyms	Ferroin indicator solution
Molecular Weight	692.5
Molecular Formula	C36H24FeN6O4S
Canonical SMILES	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[O-]S(=O)(=O)[O-].[Fe+2]
InChI	InChI=1S/3C12H8N2.Fe.H2O4S/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5(2,3)4/h3*1-8H;(H2,1,2,3,4)/q;+2;/p-2
InChI Key	CIWXFRVOSDNDJZ-UHFFFAOYSA-L
Purity	98%
Appearance	Liquid
Exact Mass	692.09291
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	0
Monoisotopic Mass	692.09291
Rotatable Bond Count	0
Topological Polar Surface Area	166 Ų