| Sonrisas canónicas | CC1=C(C=CC(=C1)OC(F)(F)F)C(=O)O |
|---|---|
| IUPAC Name | 2-methyl-4-(trifluoromethoxy)benzoic acid |
| InChIKey | GINWJGHZNRKJEK-UHFFFAOYSA-N |
| INCHI | 1S/C9H7F3O3/c1-5-4-6(15-9(10,11)12)2-3-7(5)8(13)14/h2-4H,1H3,(H,13,14) |
| Isómeros SMILES | CC1=C(C=CC(=C1)OC(F)(F)F)C(=O)O |
| PubChem CID | 2775554 |
| Peso molecular | 220.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzoyl derivatives Toluenes Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Toluene - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
| External Descriptors | Not available |
| Peso molecular | 220.140 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 220.035 Da |
| Monoisotopic Mass | 220.035 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 239.000 |
| 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 |
