≥98% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504756315 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504756315 |
| Canonical Smiles | C1=CC=C(C=C1)C#CC#N |
| IUPAC Name | 3-phenylprop-2-ynenitrile |
| InChIKey | IYXVSRXFGYDNEV-UHFFFAOYSA-N |
| INCHI | 1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H |
| Isomeric SMILES | C1=CC=C(C=C1)C#CC#N |
| WGK Germany | 3 |
| RTECS | UE0220000 |
| PubChem CID | 96382 |
| Molecular Weight | 127.14 |
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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| 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 |
|---|---|---|---|
 E2619166 | Certificate of Analysis | May 29, 2026 | P139462 |
| C2221024 | Certificate of Analysis | Oct 11, 2025 | P139462 |
| K2104375 | Certificate of Analysis | Aug 15, 2023 | P139462 |
| C1907062 | Certificate of Analysis | Nov 16, 2022 | P139462 |
| F2329292 | Certificate of Analysis | Nov 16, 2022 | P139462 |
| Sensitivity | Heat Sensitive |
|---|---|
| Flash Point(°C) | 88 °C |
| Boil Point(°C) | 229 °C |
| Melt Point(°C) | 37-42°C |
| Molecular Weight | 127.140 g/mol |
| XLogP3 | 2.200 |
| 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 | 201.000 |
| 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 |
