| Sonrisas canónicas | C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O |
|---|---|
| IUPAC Name | 5-(2-phenylethynyl)benzene-1,3-dicarboxylic acid |
| InChIKey | HHENWQFKYOPTRV-UHFFFAOYSA-N |
| INCHI | 1S/C16H10O4/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,17,18)(H,19,20) |
| Isómeros SMILES | C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O |
| PubChem CID | 12080908 |
| Peso molecular | 266.25 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Phthalic acid and derivatives |
| Direct Parent | M-phthalic acid and derivatives |
| Alternative Parents | Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Meta_phthalic_acid - Benzoic acid - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2. |
| External Descriptors | Not available |
| Peso molecular | 266.250 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 266.058 Da |
| Monoisotopic Mass | 266.058 Da |
| Topological Polar Surface Area | 74.600 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 414.000 |
| 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 |
