| Canonical Smiles | C1=CC(=C(C=C1[N+](=O)[O-])C=O)OCC(=O)O |
|---|---|
| IUPAC Name | 2-(2-formyl-4-nitrophenoxy)acetic acid |
| InChIKey | SQXGTZOQJSQCPQ-UHFFFAOYSA-N |
| INCHI | 1S/C9H7NO6/c11-4-6-3-7(10(14)15)1-2-8(6)16-5-9(12)13/h1-4H,5H2,(H,12,13) |
| Isomeric SMILES | C1=CC(=C(C=C1[N+](=O)[O-])C=O)OCC(=O)O |
| PubChem CID | 247896 |
| Molecular Weight | 225.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxyacetic acid derivatives |
| Alternative Parents | Nitrophenyl ethers Nitrobenzaldehydes Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Nitrobenzaldehyde - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aldehyde - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
| External Descriptors | Not available |
| Molecular Weight | 225.150 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 225.027 Da |
| Monoisotopic Mass | 225.027 Da |
| Topological Polar Surface Area | 109.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 286.000 |
| 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 |
