≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Argon charged,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.
| Pubchem Sid | 488187887 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488187887 |
| Canonical Smiles | CC1=CC(=CC=C1)C#C |
| IUPAC Name | 1-ethynyl-3-methylbenzene |
| InChIKey | RENYIDZOAFFNHC-UHFFFAOYSA-N |
| INCHI | 1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3 |
| Isomeric SMILES | CC1=CC(=CC=C1)C#C |
| WGK Germany | 3 |
| UN Number | 1993 |
| Molecular Weight | 116.16 |
| Reaxy-Rn | 2038007 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2038007&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 |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | Aromatic hydrocarbons Acetylides Acetylenes |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C23231190 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| C23231199 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| C23231200 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| C23231203 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| C23231205 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| C2323858 | Certificate of Analysis | Sep 01, 2026 | E107733 |
| E2118026 | Certificate of Analysis | Aug 03, 2026 | E107733 |
| G2419241 | Certificate of Analysis | Apr 03, 2024 | E107733 |
| G2419242 | Certificate of Analysis | Apr 03, 2024 | E107733 |
| H1822047 | Certificate of Analysis | Jan 10, 2024 | E107733 |
| Sensitivity | Air Sensitive |
|---|---|
| Refractive Index | 1.544 |
| Flash Point(°F) | 77 °F |
| Flash Point(°C) | 25 °C |
| Boil Point(°C) | 170-175°C |
| Molecular Weight | 116.160 g/mol |
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Exact Mass | 116.063 Da |
| Monoisotopic Mass | 116.063 Da |
| Topological Polar Surface Area | 0.000 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 126.000 |
| 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. Qingxia Zhu, Xiaowen Lu, Siqi Ji, Honghong Li, Jun Wang, Zhijun Li. (2021) Fully exposed cobalt nanoclusters anchored on nitrogen-doped carbon synthesized by a host-guest strategy for semi-hydrogenation of phenylacetylene. JOURNAL OF CATALYSIS, [PMID:] [10.1016/j.jcat.2021.11.021] |
| 2. Zhijun Li, Qinghui Ren, Xuexia Wang, Wenxing Chen, Leipeng Leng, Mingyang Zhang, J. Hugh Horton, Bo Liu, Qian Xu, Wei Wu, Jun Wang. (2021) Highly Active and Stable Palladium Single-Atom Catalyst Achieved by a Thermal Atomization Strategy on an SBA-15 Molecular Sieve for Semi-Hydrogenation Reactions. ACS Applied Materials & Interfaces, [PMID:33412851] [10.1021/acsami.0c17570] |
