for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | phenyl 4-nitrobenzoate |
| InChIKey | LUSSRKMAXZEBEC-UHFFFAOYSA-N |
| INCHI | 1S/C13H9NO4/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H |
| Isomeric SMILES | C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
| Molecular Weight | 243.221 |
| Reaxy-Rn | 1882931 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882931&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | Nitrobenzoic acids and derivatives Phenol esters Benzoic acid esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - Nitrobenzoate - Phenol ester - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Not available |
| Molecular Weight | 243.210 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 243.053 Da |
| Monoisotopic Mass | 243.053 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 299.000 |
| 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 |
