| Canonical Smiles | C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)C(=O)O)F |
|---|---|
| IUPAC Name | 5-chloro-2-(4-fluorophenoxy)benzoic acid |
| InChIKey | MTUBNWMHXHNBLO-UHFFFAOYSA-N |
| INCHI | 1S/C13H8ClFO3/c14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17) |
| Molecular Weight | 266.65 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Diarylethers 3-halobenzoic acids Halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Carboxylic acids Organofluorides Organic oxides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Fluorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Organochloride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Molecular Weight | 266.650 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 266.015 Da |
| Monoisotopic Mass | 266.015 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 292.000 |
| 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 |
