| Canonical Smiles | C1=C(C(=C(C(=C1Cl)F)F)F)C(=O)O |
|---|---|
| IUPAC Name | 5-chloro-2,3,4-trifluorobenzoic acid |
| InChIKey | GWEORAFZBMNWGX-UHFFFAOYSA-N |
| INCHI | 1S/C7H2ClF3O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13) |
| Molecular Weight | 210.54 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | Halobenzoic acids |
| Alternative Parents | 2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Organooxygen compounds Organochlorides Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 210.540 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 209.97 Da |
| Monoisotopic Mass | 209.97 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 214.000 |
| 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 |
