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Molecule
Reinecke'S Salt
CAS: 13573-16-5 · C4H10CrN7S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13573-16-5
- Molecular Formula
- C4H10CrN7S4
- Molecular Mass
- 336.44 g/mol
Identifiers
CAS Registry Number
13573-16-5
SMILES
N.N.N.[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=[SH+]
InChI Key
MWPIDCLCFRVBQI-UHFFFAOYSA-O
InChI
InChI=1S/4CNS.Cr.3H3N/c4*2-1-3;;;;/h;;;;;3*1H3/q4*-1;+3;;;/p+1
Names and Synonyms
- Reinecke'S Salt Common Name
- Ammonium trans-diamminetetrakis(thiocyanato)chromate(1-) Synonym
- Chromate(1-), diamminetetrakis(thiocyanato-κN)-, ammonium (1:1), (OC-6-11)- Synonym
- Ammonium reineckate Synonym
- Chromate(1-), diamminetetrakis(isothiocyanato)-, ammonium, trans- Synonym
- Chromate(1-), diamminetetrakis(thiocyanato-N)-, ammonium, (OC-6-11)- Synonym
- Ammonium tetraisothiocyanatodiamminechromate(III) Synonym
- Chromate(1-), diamminetetrakis(thiocyanato-κN)-, ammonium, (OC-6-11)- Synonym
- Ammonium tetraisothiocyanatodiaminechromate(III) Synonym
- Reinecke salt Synonym
- Ammonium diamminetetrakis(isothiocyanato)chromate(1-) Synonym
- Reinecke's salt Synonym
- Ammonium diamminetetraisothiocyanatochromate(1-) Synonym
- Ammonium diaminetetrakis(isothiocyanato)chromate(1-) Synonym
- Ammonium trans-diamminetetrakis(isothiocyanato)chromate(1-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.44 g/mol | CAS Common Chemistry |
| 336.437 g/mol | RDKit | |
| 341.449 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Reinecke%27s_salt | CAS Common Chemistry |
| Canonical SMILES | S=C=[N-][Cr+3]([N-]=C=S)([N-]=C=S)([N-]=C=S)([NH3])[NH3].[NH4+] | CAS Common Chemistry |
| InChI | InChI=1S/4CNS.Cr.3H3N/c4*2-1-3;;;;/h;;;;;3*1H3/q4*-1;+3;;;/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=MWPIDCLCFRVBQI-UHFFFAOYSA-O | CAS Common Chemistry |
| Name | Ammonium reineckate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 194.20000000000002 Ų | RDKit |
| 194.2 Ų | RDKit | |
| LogP | 2.1995999999999993 | RDKit |
| 2.1996 | RDKit | |
| Molar Refractivity | 80.06329999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 335.92855982000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 336.44 g/mol. Edit any field — others recompute live.
