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Molecule
Nysted Reagent
CAS: 41114-59-4 · C6H12Br2OZn3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41114-59-4
- Molecular Formula
- C6H12Br2OZn3
- Molecular Mass
- 456.14 g/mol
Identifiers
CAS Registry Number
41114-59-4
SMILES
C1CCOC1.[Br-].[Br-].[CH2-].[CH2-].[Zn+2].[Zn+2].[Zn]
InChI Key
OMFJDXFZAFXBRL-UHFFFAOYSA-L
InChI
InChI=1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;2*-1;;;;2*+2/p-2
Names and Synonyms
- Nysted Reagent Common Name
- Zinc, dibromodi-μ-methylene[μ-(tetrahydrofuran)]tri-, cyclo Synonym
- Nysted's reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.14 g/mol | CAS Common Chemistry |
| 456.13899999999995 g/mol | RDKit | |
| 456.139 g/mol | RDKit | |
| 466.189 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nysted_reagent | CAS Common Chemistry |
| Canonical SMILES | [Br-][Zn+2]1[CH2-][Zn][CH2-][Zn+2]([Br-])O12CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;2*-1;;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=OMFJDXFZAFXBRL-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Zinc, dibromodi-μ-methylene[μ-(tetrahydrofuran)]tri-, cyclo | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | -4.548119999999998 | RDKit |
| -4.5481 | RDKit | |
| Molar Refractivity | 30.766999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 449.712915804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 456.14 g/mol. Edit any field — others recompute live.
