| Canonical Smiles | C1=CC(=C(C=C1Cl)C(=O)O)OC(F)(F)F |
|---|---|
| IUPAC Name | 5-chloro-2-(trifluoromethoxy)benzoic acid |
| InChIKey | MXQBGMLCAJITNV-UHFFFAOYSA-N |
| INCHI | 1S/C8H4ClF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14) |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)C(=O)O)OC(F)(F)F |
| PubChem CID | 57361682 |
| Molecular Weight | 240.56 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Aryl chlorides Trihalomethanes Carboxylic acids Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Trihalomethane - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organooxygen 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 | 240.560 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 239.98 Da |
| Monoisotopic Mass | 239.98 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 244.000 |
| 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 |
