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Molecule
Copper(Ii) Hexacyanoferrate
CAS: 13601-13-3 · C6Cu2FeN6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13601-13-3
- Molecular Formula
- C6Cu2FeN6
- Molecular Mass
- 339.04 g/mol
Identifiers
CAS Registry Number
13601-13-3
SMILES
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Cu+2].[Cu+2].[Fe+2]
InChI Key
JGWCIFGWLIVWQZ-UHFFFAOYSA-N
InChI
InChI=1S/6CN.2Cu.Fe/c6*1-2;;;/q6*-1;3*+2
Names and Synonyms
- Copper(Ii) Hexacyanoferrate Common Name
- Ferrate(4-), hexakis(cyano-κC)-, copper(2+) (1:2), (OC-6-11)- Synonym
- Ferrate(4-), hexacyano-, dicopper(2+) Synonym
- Ferrate(4-), hexakis(cyano-C)-, copper(2+) (1:2), (OC-6-11)- Synonym
- Copper ferrocyanide Synonym
- Copper ferrocyanide (Cu2[Fe(CN)6]) Synonym
- Dicopper(2+) hexacyanoferrate(4-) Synonym
- Dicopper hexacyanoferrate(4-) Synonym
- Cupric ferrocyanate Synonym
- Cupric ferrocyanide Synonym
- Dicopper hexacyanoferrate Synonym
- Copper(2+) hexacyanoferrate(4-) (2:1) Synonym
- Hatchett's brown Synonym
- Cupric hexacyanoferrate(4-) Synonym
- Copper iron cyanide (Cu2Fe(CN)6) Synonym
- Copper(II) hexacyanoferrate(II) Synonym
- Copper(II) hexacyanoferrate Synonym
- Copper(II) ferrocyanide Synonym
- Copper iron cyanide (CuFe0.5(CN)3) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.04 g/mol | CAS Common Chemistry |
| 339.04499999999996 g/mol | RDKit | |
| 339.045 g/mol | RDKit | |
| 349.125 g/mol | chempirical lib | |
| Canonical SMILES | [Cu+2].N#[C-][Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[C-]#N | CAS Common Chemistry |
| InChI | InChI=1S/6CN.2Cu.Fe/c6*1-2;;;/q6*-1;3*+2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGWCIFGWLIVWQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Copper(II) hexacyanoferrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 142.73999999999998 Ų | RDKit |
| 142.74 Ų | RDKit | |
| LogP | 0.57072 | RDKit |
| 0.5707 | RDKit | |
| Molar Refractivity | 29.808 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 337.8125765 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 339.04 g/mol. Edit any field — others recompute live.
