≥99% 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.
| Canonical Smiles | C1=CC(=C(C=C1N)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | 4-chloro-3-nitroaniline |
| InChIKey | FOHHWGVAOVDVLP-UHFFFAOYSA-N |
| INCHI | 1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2 |
| Isomeric SMILES | C1=CC(=C(C=C1N)[N+](=O)[O-])Cl |
| WGK Germany | 3 |
| RTECS | BX1750000 |
| Molecular Weight | 172.57 |
| Beilstein | 1309394 |
| Reaxy-Rn | 1309394 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1309394&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 Aniline and substituted anilines Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 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 - Amine - Organochloride - Organonitrogen compound - Organohalogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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 |
| Solubility | Solubility in Methanol almost transparency |
|---|---|
| Melt Point(°C) | 102.0-106.0℃ |
| Molecular Weight | 172.570 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 172.004 Da |
| Monoisotopic Mass | 172.004 Da |
| Topological Polar Surface Area | 71.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 159.000 |
| 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. Di Zhang, Tom Bond, Yang Pan, Mingli Li, Jiayi Luo, Rong Xiao, Wenhai Chu. (2022) Identification, Occurrence, and Cytotoxicity of Haloanilines: A New Class of Aromatic Nitrogenous Disinfection Byproducts in Chloraminated and Chlorinated Drinking Water. ENVIRONMENTAL SCIENCE & TECHNOLOGY, [PMID:35302737] [10.1021/acs.est.1c07375] |
| 2. Jing-Bo Liu, Yu-Xin Li, Xiu-Lan Zhang, Xue-Wen Hua, Chang-Chun Wu, Wei Wei, Ying-Ying Wan, Dan-Dan Cheng, Li-Xia Xiong, Na Yang, Hai-Bin Song, Zheng-Ming Li. (2016) Novel Anthranilic Diamide Scaffolds Containing N-Substituted Phenylpyrazole as Potential Ryanodine Receptor Activators. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, [PMID:27109555] [10.1021/acs.jafc.6b00380] |
B2222050