O-Toluenesulfonyl chloride, 5-nitro- (CHEM064530)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 12:50:14 UTC | ||||||||
| Update Date | 2026-08-24 04:50:37 UTC | ||||||||
| Accession Number | CHEM064530 | ||||||||
| Identification | |||||||||
| Common Name | O-Toluenesulfonyl chloride, 5-nitro- | ||||||||
| Class | Small Molecule | ||||||||
| Description | O-Toluenesulfonyl chloride, 5-nitro- belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H6Cl1N1O4S1 and an average molecular weight of 235.64 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C7H6Cl1N1O4S1 | ||||||||
| Average Molecular Mass | 235.640 g/mol | ||||||||
| Monoisotopic Mass | 234.971 g/mol | ||||||||
| CAS Registry Number | 121-02-8 | ||||||||
| IUPAC Name | 2-methyl-5-nitrobenzenesulfonyl chloride | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC1=C(C=C(C=C1)[N+]([O-])=O)S(Cl)(=O)=O | ||||||||
| InChI Identifier | InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3 | ||||||||
| InChI Key | WPGVQDHXOUAJBW-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Benzenesulfonyl compounds | ||||||||
| Direct Parent | Benzenesulfonyl chlorides | ||||||||
| Alternative Parents | |||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Not Available | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 8457 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
