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Molecule
Ferroin
CAS: 14634-91-4 · C36H24FeN6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14634-91-4
- Molecular Formula
- C36H24FeN6O4S
- Molecular Mass
- 692.54 g/mol
Identifiers
CAS Registry Number
14634-91-4
SMILES
O=S(=O)([O-])[O-].[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChI Key
CIWXFRVOSDNDJZ-UHFFFAOYSA-L
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
Names and Synonyms
- Ferroin Common Name
- Tris(1,10-phenanthroline)iron(2+) sulfate (1:1) Synonym
- Iron(2+), tris(1,10-phenanthroline-κN1,κN10)-, (OC-6-11)-, sulfate (1:1) Synonym
- Iron(2+), tris(1,10-phenanthroline)-, sulfate (1:1) Synonym
- Iron(2+), tris(1,10-phenanthroline-N1,N10)-, (OC-6-11)-, sulfate (1:1) Synonym
- Tris(1,10-phenanthroline)iron sulfate Synonym
- Tris(o-phenanthroline)iron(2+) sulfate (1:1) Synonym
- Tris(1,10-phenanthroline)iron(II) sulfate Synonym
- Ferroin sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 692.54 g/mol | CAS Common Chemistry |
| 692.538 g/mol | RDKit | |
| 696.563 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferroin | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)([O-])[O-].C=1C=C2C=CC3=CC=C[N]4=C3C2=[N](C1)[Fe+2]456([N]=7C=CC=C8C=CC9=CC=C[N]5=C9C87)[N]=%10C=CC=C%11C=CC%12=CC=C[N]6=C%12C%11%10 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CIWXFRVOSDNDJZ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Tris(1,10-phenanthroline)iron(II) sulfate | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 157.59999999999997 Ų | RDKit |
| 157.6 Ų | RDKit | |
| 158.76 Ų | chempirical lib | |
| LogP | 7.008500000000006 | RDKit |
| 7.0085 | RDKit | |
| Molar Refractivity | 181.60659999999967 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 692.092911748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 692.54 g/mol. Edit any field — others recompute live.
