| Sonrisas canónicas | C1=CC=C(C(=C1)C=CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | 2-[(E)-2-carboxyethenyl]benzoic acid |
| InChIKey | SCWPNMHQRGNQHH-AATRIKPKSA-N |
| INCHI | 1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+ |
| Isómeros SMILES | C1=CC=C(C(=C1)/C=C/C(=O)O)C(=O)O |
| PubChem CID | 904938 |
| Peso molecular | 192.17 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Clase | Cinnamic acids and derivatives |
| Subclass | Cinnamic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acids |
| Alternative Parents | Benzoic acids Styrenes Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Styrene - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
| External Descriptors | Not available |
| Peso molecular | 192.170 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 192.042 Da |
| Monoisotopic Mass | 192.042 Da |
| Topological Polar Surface Area | 74.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
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