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Ferroin
CAS: 14634-91-4 | C36H24FeN6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14634-91-4
Molecular Formula:
C36H24FeN6O4S
Molecular Mass:
692.54 g/mol
Names and Synonyms:
Ferroin
Tris(1,10-phenanthroline)iron(2+) sulfate (1:1)
Iron(2+), tris(1,10-phenanthroline-κN1,κN10)-, (OC-6-11)-, sulfate (1:1)
Iron(2+), tris(1,10-phenanthroline)-, sulfate (1:1)
Iron(2+), tris(1,10-phenanthroline-N1,N10)-, (OC-6-11)-, sulfate (1:1)
Tris(1,10-phenanthroline)iron sulfate
Tris(o-phenanthroline)iron(2+) sulfate (1:1)
Tris(1,10-phenanthroline)iron(II) sulfate
Ferroin sulfate
Identifiers:
SMILES:
O=S(=O)([O-])[O-].[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 692.54 g/mol | CAS Common Chemistry |
| 692.538 g/mol | RDKit | |
| 692.092911748 g/mol | RDKit | |
| 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 |
| Ferroin | 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 |
| LogP | 7.008500000000006 | RDKit |
| Molar Refractivity | 181.60659999999967 | RDKit |
