| Canonical Smiles | CC(=O)OC1=CC=C(C=C1)C(F)(F)F |
|---|---|
| IUPAC Name | [4-(trifluoromethyl)phenyl] acetate |
| InChIKey | DPPGVFHHZGVZED-UHFFFAOYSA-N |
| INCHI | 1S/C9H7F3O2/c1-6(13)14-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3 |
| Isomeric SMILES | CC(=O)OC1=CC=C(C=C1)C(F)(F)F |
| PubChem CID | 2779748 |
| Molecular Weight | 204.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | Trifluoromethylbenzenes Phenoxy compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
| External Descriptors | Not available |
| Molecular Weight | 204.150 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 204.04 Da |
| Monoisotopic Mass | 204.04 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 205.000 |
| 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 |
