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Basic Description
| Synonyms | 4-nitrobenzonitril | STR03675 | 4-NITRO BENZONITRILE | AI3-00478 | 4-(TOLUENE-4-SULFONYLAMINO)-CYCLOHEXANECARBOXYLICACID | p-Cyanonitrobenzene | SCHEMBL57257 | Benzonitrile, 4-nitro- | NSC 5383 | BCP13970 | AKOS000119952 | NSC5383 | NSC-5383 | AC-2480 | U |
|---|---|
| Specifications & Purity | ≥97% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Nitrobenzenes
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Benzonitrile - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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 |
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Names and Identifiers
| Pubchem Sid | 488181542 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488181542 |
| IUPAC Name | 4-nitrobenzonitrile |
| INCHI | InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H |
| InChIKey | NKJIFDNZPGLLSH-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC=C1C#N)[N+](=O)[O-] |
| Isomeric SMILES | C1=CC(=CC=C1C#N)[N+](=O)[O-] |
| WGK Germany | 3 |
| RTECS | DI4903500 |
| Molecular Weight | 148.12 |
| Beilstein | 972078 |
| Reaxy-Rn | 972078 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972078&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2526643 |
Certificate of Analysis | Jul 06, 2024 | N107605 |
| E2516478 |
Certificate of Analysis | Jul 06, 2024 | N107605 |
| E2516479 |
Certificate of Analysis | Jul 06, 2024 | N107605 |
| E2330828 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330825 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E23301197 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330824 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330968 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330794 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330829 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330826 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| E2330827 |
Certificate of Analysis | Apr 19, 2023 | N107605 |
| A2310428 |
Certificate of Analysis | Jan 16, 2023 | N107605 |
| K2408140 |
Certificate of Analysis | Jul 01, 2021 | N107605 |
| D2321411 |
Certificate of Analysis | Jul 01, 2021 | N107605 |
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Chemical and Physical Properties
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 147°C |
| Molecular Weight | 148.120 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 148.027 Da |
| Monoisotopic Mass | 148.027 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 192.000 |
| 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 |
Citations of This Product
| 1. Fengliang Cao, Qingshan Zhao, Debin Kong, Xiaojie Tan, Xinxin Li, Tengfei Liu, Linjie Zhi, Mingbo Wu. (2023) Turning the coordination environment of atomic Fe-N4 center by peripheral nitrogen species for boosted catalytic performance. CHEMICAL ENGINEERING JOURNAL, 473 (145181). |
| 2. Fu Fengping, He Qian, Zhao Shizheng, Zhu Ting, Liao Fang. (2021) Synthesis of photoluminescent m-phenylenediamine-Rhodamine B copolymer dots: selective ultrahigh photocatalytic performance for catalytic reduction of nitro-compound. RESEARCH ON CHEMICAL INTERMEDIATES, 47 (10): (4173-4192). |
| 3. 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, 557 (149837). |
| 4. Fengliang Cao, Wanxin Ni, Qingshan Zhao, Libo Wang, Song Xue, Yanpeng Li, Debin Kong, Mingbo Wu, Linjie Zhi. (2024) Precisely manipulating the local coordination of cobalt single-atom catalyst boosts selective hydrogenation of nitroarenes. APPLIED CATALYSIS B-ENVIRONMENTAL, 346 (123762). |
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