| Canonical Smiles | CCC(=O)C1=C(C=CC(=C1)F)F |
|---|---|
| IUPAC Name | 1-(2,5-difluorophenyl)propan-1-one |
| InChIKey | BXLHXHGCQFJTLA-UHFFFAOYSA-N |
| INCHI | 1S/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 |
| Isomeric SMILES | CCC(=O)C1=C(C=CC(=C1)F)F |
| PubChem CID | 120137 |
| Molecular Weight | 170.16 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Organofluoride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2512581 | Certificate of Analysis | Jun 20, 2025 | D695617 |
| I2512582 | Certificate of Analysis | Jun 20, 2025 | D695617 |
| I2512583 | Certificate of Analysis | Jun 20, 2025 | D695617 |
| I2512584 | Certificate of Analysis | Jun 20, 2025 | D695617 |
| Boil Point(°C) | 39-40/0.5mm |
|---|---|
| Molecular Weight | 170.160 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 170.054 Da |
| Monoisotopic Mass | 170.054 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 170.000 |
| 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 |
