≥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 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488185265 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488185265 |
| Canonical Smiles | C#CC1=CC(=CC=C1)[N+](=O)[O-] |
| IUPAC Name | 1-ethynyl-3-nitrobenzene |
| InChIKey | JOUOQPWPDONKKS-UHFFFAOYSA-N |
| INCHI | 1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H |
| Isomeric SMILES | C#CC1=CC(=CC=C1)[N+](=O)[O-] |
| Molecular Weight | 147.13 |
| Reaxy-Rn | 2043247 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043247&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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Acetylide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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 |
|---|---|---|---|
 L2209943 | Certificate of Analysis | Sep 04, 2025 | N303382 |
| L2209952 | Certificate of Analysis | Sep 04, 2025 | N303382 |
| L2209981 | Certificate of Analysis | Sep 04, 2025 | N303382 |
| L2209982 | Certificate of Analysis | Sep 04, 2025 | N303382 |
| I2205492 | Certificate of Analysis | Jun 06, 2025 | N303382 |
| K2406456 | Certificate of Analysis | Jun 17, 2024 | N303382 |
| A2128192 | Certificate of Analysis | Dec 19, 2023 | N303382 |
| A2128191 | Certificate of Analysis | Dec 19, 2023 | N303382 |
| A2128190 | Certificate of Analysis | Dec 19, 2023 | N303382 |
| A2128189 | Certificate of Analysis | Dec 19, 2023 | N303382 |
| L2209942 | Certificate of Analysis | Sep 27, 2022 | N303382 |
| L2209973 | Certificate of Analysis | Sep 27, 2022 | N303382 |
| L2209977 | Certificate of Analysis | Sep 27, 2022 | N303382 |
| Refractive Index | 1.59 |
|---|---|
| Flash Point(°C) | 106 °C |
| Boil Point(°C) | 120 °C/11 mmHg |
| Molecular Weight | 147.130 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 147.032 Da |
| Monoisotopic Mass | 147.032 Da |
| Topological Polar Surface Area | 45.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 198.000 |
| 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] |
