β-Chlorpropiophenon
3-chloro-1-phenylpropan-1-one · B-CHLOROPROPIOPHENONE · 3-CHLORO-1-PHENYL-1-PROPANONE · 1-Propanone, 3-chloro-1-phenyl- · NSC 37238 · NSC 227202 · JACS-936-59-4 · oropropiophenone
Identifikatoren & physikalische Daten
| CAS No. | 936-59-4 |
|---|---|
| Summenformel | C9H9ClO |
| Durchschnittliche Molmasse | 168,62 g/mol |
| Monoisotopische Masse | 168,03419259 g/mol |
| SMILES | O=C(CCCl)c1ccccc1 |
| InChIKey | KTJRGPZVSKWRTJ-UHFFFAOYSA-N |
| PubChem CID | 70295 |
| ChEBI | CHEBI:232113 |
| EC No. | 213-317-6 |
| DTXSID | DTXSID5061324 |
| Lokaler Name | β-Chlorpropiophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 128 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 48-50 °C(lit.) |
| Siedepunkt | 113-115 °C4 mm Hg(lit.) |
| Dichte | 1.1115 (rough estimate) |
| Brechungsindex | 1.5350 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Insoluble |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Yellow |
| BRN | 2043580 |
| Stabilität | Stable. Incompatible with strong bases, strong oxidizing agents. |
| InChI | 1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 |
| InChIKey | KTJRGPZVSKWRTJ-UHFFFAOYSA-N |
| SMILES | ClCCC(=O)c1ccccc1 |
| CAS Datenbank | 936-59-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Propanone, 3-chloro-1-phenyl-(936-59-4) |
| EPA chemische Informationen | 1-Propanone, 3-chloro-1-phenyl- (936-59-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 8.3% (1 of 12) of reports.WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18688 |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29147000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
3-Chloropropiophenone is a chiral compound that is used as an antidepressant drug. It was first synthesized in the 1950s and has been studied extensively for its pharmacological effects. It is a racemic mixture of two enantiomers, one of which is active and the other inactive. The active enantiomer binds to serotonin receptors and inhibits the reuptake of serotonin, which leads to an increase in serotonin levels. The inactive enantiomer does not bind to serotonin receptors and does not inhibit the reuptake of serotonin. 3-Chloropropiophenone has been shown to be effective when administered at an optimum concentration of 5 milligrams per kilogram body weight.
Verwenden
3-Chloropropiophenone is an Impurity of Fluoxetine (F597100).