Determine the necessary mass, volume, or concentration for preparing a solution.
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≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated,Cool 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-nitro-3-(3-nitrophenyl)sulfonylbenzene |
| InChIKey | AKAXCFAQCKRJOT-UHFFFAOYSA-N |
| INCHI | 1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H |
| Isomeric SMILES | C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] |
| PubChem CID | 71050 |
| Molecular Weight | 308.27 |
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 | Benzenesulfonyl compounds Nitroaromatic compounds Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - 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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| Flash Point(°C) | 281°C |
|---|---|
| Boil Point(°C) | 541.1°C |
| Melt Point(°C) | 252-255°C |
| Molecular Weight | 308.270 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 308.01 Da |
| Monoisotopic Mass | 308.01 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 463.000 |
| 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 |