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Molecule
Copper(I) Acetylide
CAS: 1117-94-8 · C2Cu2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1117-94-8
- Molecular Formula
- C2Cu2
- Molecular Mass
- 151.11 g/mol
Identifiers
CAS Registry Number
1117-94-8
SMILES
[C+]#[C-].[Cu].[Cu]
InChI Key
BODLUWBESNOTCB-UHFFFAOYSA-N
InChI
InChI=1S/C2.2Cu/c1-2;;
Names and Synonyms
- Copper(I) Acetylide Common Name
- Copper acetylide (Cu2(C2)) Synonym
- Copper acetylene Synonym
- Ethyne, dicopper(1+) deriv. Synonym
- Copper acetylide (Cu2C2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.11 g/mol | CAS Common Chemistry |
| 151.114 g/mol | RDKit | |
| 155.146 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Copper(I)_acetylide | CAS Common Chemistry |
| Canonical SMILES | [Cu]C#C[Cu] | CAS Common Chemistry |
| InChI | InChI=1S/C2.2Cu/c1-2;; | CAS Common Chemistry |
| InChI Key | InChIKey=BODLUWBESNOTCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Copper acetylide (Cu2(C2)) | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.15758 | RDKit |
| 0.1576 | RDKit | |
| Molar Refractivity | 6.486 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.859195 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 151.11 g/mol. Edit any field — others recompute live.
