| Canonical Smiles | C1=C(C=C(C(=C1C=O)F)C(F)(F)F)Cl |
|---|---|
| IUPAC Name | 5-chloro-2-fluoro-3-(trifluoromethyl)benzaldehyde |
| InChIKey | PTIIVIRXTLBQCS-UHFFFAOYSA-N |
| INCHI | 1S/C8H3ClF4O/c9-5-1-4(3-14)7(10)6(2-5)8(11,12)13/h1-3H |
| Isomeric SMILES | C1=C(C=C(C(=C1C=O)F)C(F)(F)F)Cl |
| PubChem CID | 74892043 |
| Molecular Weight | 226.55 |
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 | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Benzoyl derivatives Benzaldehydes Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Benzaldehyde - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 226.550 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 225.981 Da |
| Monoisotopic Mass | 225.981 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 218.000 |
| 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 |
