| Sonrisas canónicas | CC1=C(C=CC(=C1)Cl)OCC2=CC=C(O2)C(=O)O |
|---|---|
| IUPAC Name | 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylic acid |
| InChIKey | OTZHOWDFRVZJIV-UHFFFAOYSA-N |
| INCHI | 1S/C13H11ClO4/c1-8-6-9(14)2-4-11(8)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16) |
| Isómeros SMILES | CC1=C(C=CC(=C1)Cl)OCC2=CC=C(O2)C(=O)O |
| PubChem CID | 4682003 |
| Peso molecular | 266.68 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acids |
| Alternative Parents | Phenoxy compounds Phenol ethers Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Furoic acid - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
| External Descriptors | Not available |
| Peso molecular | 266.670 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 266.035 Da |
| Monoisotopic Mass | 266.035 Da |
| Topological Polar Surface Area | 59.700 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 297.000 |
| 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 |
![5-[(4-Chloro-2-methylphenoxy)methyl]-2-furancarboxylic acid - ≥97% , CAS No.832739-89-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)