≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
4-Ethynylbenzonitrile is a simple benzyl alkyne compound potentially useful as a synthetic fragment and as a test compound for cross-coupling protocols. 4-Ethynylbenzonitrile has been described as a model compound for studying hydrogen bond formation in multifunctional molecules, as it contains four hydrogen bonding sites of which three are π-acceptors.
A simple benzyl alkyne.
| Pubchem Sid | 504763051 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504763051 |
| Sonrisas canónicas | C#CC1=CC=C(C=C1)C#N |
| IUPAC Name | 4-ethynylbenzonitrile |
| InChIKey | LAGNMUUUMQJXBF-UHFFFAOYSA-N |
| INCHI | 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H |
| Isómeros SMILES | C#CC1=CC=C(C=C1)C#N |
| WGK Alemania | 3 |
| Peso molecular | 127.14 |
| Reaxy-Rn | 2324817 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2324817&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Nitriles Acetylides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Acetylide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 H2525084 | Certificate of Analysis | Sep 04, 2025 | E138638 |
| B2208065 | Certificate of Analysis | Aug 11, 2025 | E138638 |
| B2208066 | Certificate of Analysis | Aug 11, 2025 | E138638 |
| B2208073 | Certificate of Analysis | Aug 11, 2025 | E138638 |
| L2018116 | Certificate of Analysis | Jul 10, 2024 | E138638 |
| I2511364 | Certificate of Analysis | Jun 18, 2024 | E138638 |
| G1805114 | Certificate of Analysis | Dec 18, 2023 | E138638 |
| J1529141 | Certificate of Analysis | May 10, 2023 | E138638 |
| L2018115 | Certificate of Analysis | Oct 18, 2022 | E138638 |
| F2425016 | Certificate of Analysis | Dec 21, 2021 | E138638 |
| Solubilidad | Slightly soluble in water. |
|---|---|
| Punto de fusión (°C) | 156-160 °C |
| Peso molecular | 127.140 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 127.042 Da |
| Monoisotopic Mass | 127.042 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 191.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Lingqi Huang, Kecheng Hu, Ganggang Ye, Zhibin Ye. (2021) Highly selective semi-hydrogenation of alkynes with a Pd nanocatalyst modified with sulfide-based solid-phase ligands. Molecular Catalysis, [PMID:] [10.1016/j.mcat.2021.111535] |
| 2. Lingrong Chen, Yishun Wang, Fengyuan Zhang, Yanfang Wang, Yunshuang He, Hongda Zhan, Xiaoyu Zhang, Ping Chen, Zili Lin, Wenying Lv, Guoguang Liu. (2025) Rational Cyano Functionalization of Copper Phenylacetylide Paves the Way for Superior Photogenerated Electron Transport Capability and Diclofenac Degradation. Environmental Science-Nano, [PMID:] [10.1039/D5EN00654F] |
