Benzene, 1-ethynyl-4-iodo- CAS#: 766-99-4; ChemWhat Code: 1000569
Identification
| Product Name | Benzene, 1-ethynyl-4-iodo- CAS#: 766-99-4 |
| IUPAC Name | 1-ethynyl-4-iodobenzene |
| Molecular Structure |  |
| CAS Registry Number | 766-99-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00006400 |
| Beilstein Registry Number | No data available |
| Synonyms | 1-ethynyl-4-iodobenzene4-iodophenylacetylene1-iodo-4-ethynylbenzene |
| Molecular Formula | C8H5I |
| Molecular Weight | 228.032 |
| InChI | InChI=1S/C8H5I/c1-2-7-3-5-8(9)6-4-7/h1,3-6H |
| InChI Key | MYGXITKLGQBZBV-UHFFFAOYSA-N |
| Canonical SMILES | C#Cc1ccc(I)cc1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN114230581 | Polydentate organic ligand, preparation method and application thereof, metal supramolecular polymer and preparation method thereof | 2022 |
| CN108774122 | Method for synthesizing biaryl ketone compounds through carbonylation by taking chloroform as carbonyl source without transition metal participation | 2018 |
Physical Data
| Appearance | Yellow liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 69 – 70 |
| 57 – 58 |
| 87 – 88 |
| 70.5 |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Density, g·cm-3 | Type (Density) |
| 2.08 | crystallographic |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | 400 | ||
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 24.84 | 75 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | nujol | 27 |
| Intensity of IR bands, Bands | neat (no solvent, solid phase) | |
| Bands | KBr | 3264 – 2101 cm**(-1) |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electron impact (EI), time-of-flight mass spectra (TOFMS), spectrum |
| high resolution mass spectrometry (HRMS), electron impact (EI), liquid chromatography mass spectrometry (LCMS), spectrum |
| HRMS (High resolution mass spectrometry), EI (Electron impact), Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With 1,10-phenanthroline-5,6-dione; chloro(dimethylsulfide) gold(I) In acetonitrile at 21℃; Schlenk technique; Inert atmosphere; chemoselective reaction; | 92% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 228.032 |
| logP | 3.588 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Cross-Coupling Reactions: Widely used in Sonogashira coupling, Suzuki coupling, and other palladium-catalyzed reactions to construct aryl–alkynyl or aryl–aryl bonds. |
| Pharmaceutical Intermediates: Serves as a building block for the synthesis of bioactive molecules and drug candidates containing alkynyl-aryl structures. |
| Material Science: Used in the preparation of functional polymers, conjugated materials, and optoelectronic compounds due to its alkyne functionality. |
| Heterocyclic Synthesis: Acts as a precursor for the construction of heteroaryl derivatives, which are valuable in agrochemicals and pharmaceuticals. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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