Determine the necessary mass, volume, or concentration for preparing a solution.
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≥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 15 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488180459 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488180459 |
| Canonical Smiles | CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| IUPAC Name | 1-(4-nitrophenyl)ethanone |
| InChIKey | YQYGPGKTNQNXMH-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 |
| Isomeric SMILES | CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| WGK Germany | 3 |
| RTECS | AM9627000 |
| UN Number | 2811 |
| Packing Group | I |
| Molecular Weight | 165.14 |
| Beilstein | 7288 |
| Reaxy-Rn | 607777 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607777&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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | C-nitro compound - acetophenones |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Feb 05, 2026 | N105745 | |
| Certificate of Analysis | Sep 11, 2024 | N105745 | |
| Certificate of Analysis | Apr 25, 2024 | N105745 | |
| Certificate of Analysis | Dec 19, 2023 | N105745 | |
| Certificate of Analysis | May 06, 2022 | N105745 | |
| Certificate of Analysis | May 06, 2022 | N105745 |
| Solubility | Easily soluble in hot ethanol, ether, and benzene, insoluble in water. |
|---|---|
| Boil Point(°C) | 202°C |
| Melt Point(°C) | 79°C |
| Molecular Weight | 165.150 g/mol |
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 165.043 Da |
| Monoisotopic Mass | 165.043 Da |
| Topological Polar Surface Area | 62.900 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 189.000 |
| 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. Kai Sun, Yuewen Shao, Cong Ming, Mengjiao Fan, Huailin Fan, Lijun Zhang, Shu Zhang, Yi Wang, Guozhu Chen, Xun Hu. (2023) Copper-based catalysts synthesized during hydrogenation. CHEMICAL ENGINEERING SCIENCE, [PMID:] [10.1016/j.ces.2023.118819] |
| 2. Xie Chao, Lin Longfei, Huang Liang, Wang Zixin, Jiang Zhiwei, Zhang Zehui, Han Buxing. (2021) Zn-Nx sites on N-doped carbon for aerobic oxidative cleavage and esterification of C(CO)-C bonds. Nature Communications, 12 (1): (1-12). [PMID:34376654] [10.1038/s41467-021-25118-0] |
| 3. Hongbo Yu, Chunzheng Wu, Shiwei Wang, Tong Li, Hongfeng Yin. (2021) Transition Metal Oxide-Modified Ir Nanoparticles Supported on SBA-15 Silica for Selective Hydrogenation of Substituted Nitroaromatics. ACS Applied Nano Materials, [PMID:] [10.1021/acsanm.1c01164] |
| 4. Binbin Feng, Qionghao Xu, Xiaoxue Wu, Chunlin Ye, Yanghe Fu, De-Li Chen, Fumin Zhang, Weidong Zhu. (2021) MOF-derived N-doped carbon composites embedded with Fe/Fe3C nanoparticles as highly chemoselective and stable catalysts for catalytic transfer hydrogenation of nitroarenes. APPLIED SURFACE SCIENCE, [PMID:] [10.1016/j.apsusc.2021.149837] |
| 5. Shuchang Wu, Guodong Wen, Yang Su, Xiaoli Pan, Hua Yan, Jiangyong Diao, Hongyang Liu. (2021) Bottom-Up Approach Derived Iron and Nitrogen Cofunctionalized Carbon as Efficient Renewable Catalyst for Selective Reduction of Nitroarenes. Journal of Physical Chemistry C, [PMID:] [10.1021/acs.jpcc.1c00620] |
| 6. Liyun Huang, Kui Wu, Qian He, Chao Xiong, Tao Gan, Xiaohui He, Hongbing Ji. (2021) Quasi-continuous synthesis of iron single atom catalysts via a microcapsule pyrolysis strategy. AICHE JOURNAL, 67 (6): (e17197). [PMID:] [10.1002/aic.17197] |
| 7. Hongbo Yu, Weiqiang Tang, Kaijie Li, Shuangliang Zhao, Hongfeng Yin, Shenghu Zhou. (2019) Enhanced Catalytic Performance for Hydrogenation of Substituted Nitroaromatics over Ir-Based Bimetallic Nanocatalysts. ACS Applied Materials & Interfaces, [PMID:30674185] [10.1021/acsami.8b19056] |
| 8. Hongbo Yu, Weiqiang Tang, Kaijie Li, Hongfeng Yin, Shuangliang Zhao, Shenghu Zhou. (2018) Design of Cu-based intermetallic nanocrystals for enhancing hydrogenation selectivity. CHEMICAL ENGINEERING SCIENCE, [PMID:] [10.1016/j.ces.2018.11.024] |
| 9. Dandan Wu, Yanqiao Zhang, Ming Wen, Hao Fang, Qingsheng Wu. (2017) Fe3O4/FeNi Embedded Nanostructure and Its Kinetic Law for Selective Catalytic Reduction of p-Nitrophenyl Compounds. INORGANIC CHEMISTRY, [PMID:28426207] [10.1021/acs.inorgchem.7b00304] |
| 10. Miaomiao Liu, Weiqiang Tang, Zhaohui Xie, Hongbo Yu, Hongfeng Yin, Yisheng Xu, Shuangliang Zhao, Shenghu Zhou. (2017) Design of Highly Efficient Pt-SnO2 Hydrogenation Nanocatalysts using Pt@Sn Core–Shell Nanoparticles. ACS Catalysis, [PMID:] [10.1021/acscatal.6b03109] |
| 11. Hao Fang, Ming Wen, Hanxing Chen, Qingsheng Wu, Weiying Li. (2015) Graphene stabilized ultra-small CuNi nanocomposite with high activity and recyclability toward catalysing the reduction of aromatic nitro-compounds. Nanoscale, 8 (1): (536-542). [PMID:26646949] [10.1039/C5NR05016B] |
| 12. Lu-Lu Liu, Xin-Guo Zheng, Zhen Sun, Ying-Han Wang. (2015) Solubility and liquid crystal vertical alignment of polyimides derived from a new diamine: 4-((4-dodecyloxy)phenyl)-2,6-di((4-amino)phenyl)pyridine. LIQUID CRYSTALS, [PMID:] [10.1080/02678292.2015.1050705] |
| 13. Kefa Sheng, Hongyu Xia, Jianping Ge. (2024) Highly dispersed Pd nanoparticles supported by magnetically separable Fe3O4@ SiO2 nanotube for catalytic hydrogenation of nitroaromatics. JOURNAL OF COLLOID AND INTERFACE SCIENCE, [PMID:39059282] [10.1016/j.jcis.2024.07.156] |
| 14. Qiao-Ling Mo, Rui Xiong, Jun-Hao Dong, Bai-Sheng Sa, Jing-Ying Zheng, Qing Chen, Yue Wu, Fang-Xing Xiao. (2024) Identification of origin of insulating polymer maneuvered photoredox catalysis. CHINESE JOURNAL OF CATALYSIS, [PMID:] [10.1016/S1872-2067(24)60070-7] |
| 15. Tingting Liu, Zizhu Wang, Mingxi Liu, Tao Hu, Shenghu Zhou. (2022) Synthesis of Hollow Silica Nanotubes from Linear Metallosupramolecular Polyelectrolytes and Their Application as Catalyst Supports for Hydrogenation. ACS Applied Materials & Interfaces, [PMID:35050583] [10.1021/acsami.1c22780] |