| Canonical Smiles | CC1=C(C=C(O1)C2=CC=C(C=C2)Cl)C(=O)O |
|---|---|
| IUPAC Name | 5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid |
| InChIKey | HUQOLZUHGMRQFS-UHFFFAOYSA-N |
| INCHI | 1S/C12H9ClO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15) |
| Isomeric SMILES | CC1=C(C=C(O1)C2=CC=C(C=C2)Cl)C(=O)O |
| PubChem CID | 2742181 |
| Molecular Weight | 236.66 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acids |
| Alternative Parents | Furan-3-carboxylic acids Chlorobenzenes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 236.650 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 236.024 Da |
| Monoisotopic Mass | 236.024 Da |
| Topological Polar Surface Area | 50.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 261.000 |
| 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 |
