HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 101359Erstellt: 26. Oktober 2026
3-(4-Fluorbenzoyl)propionsaeure
4-(4-FLUOROPHENYL)-4-OXOBUTANOIC ACID · R 11302 · AKOS BBS-00006441 · LABOTEST-BB LT00233221 · HALOPERIDOL METABOLITE III · 4-Fluoro-oxo-benzenebutanoic acid · 4-Fluoro-γ-oxobenzenebutyric acid · β-(p-Fluorobenzoyl)propionic acid
https://huagongshe.com/de/chemical/101359
Identifikatoren & physikalische Daten
| CAS No. | 366-77-8 |
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| Summenformel | C10H9FO3 |
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| Durchschnittliche Molmasse | 196,17 g/mol |
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| Monoisotopische Masse | 196,05357237 g/mol |
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| SMILES | O=C(O)CCC(=O)c1ccc(F)cc1 |
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| InChIKey | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
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| PubChem CID | 101359 |
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| ChEMBL | CHEMBL3544869 |
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| ChEBI | CHEBI:194800 |
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| EC No. | 206-679-1 |
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| DTXSID | DTXSID30190084 |
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| Lokaler Name | 3-(4-Fluorbenzoyl)propionsaeure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 14 |
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| Formalladung | 0 |
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| Komplexität | 219 |
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| Arzneimittel | Pharmaceuticals -> Metabolite of Pipamperone |
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| Schmelzpunkt | 100-102 °C (lit.) |
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| Siedepunkt | 374.4±22.0 °C(Predicted) |
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| Dichte | 1.2441 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Insoluble in water. |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 4.50±0.17(Predicted) |
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| Farbe | White to Orange to Green |
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| BRN | 958145 |
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| InChI | 1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
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| InChIKey | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
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| SMILES | OC(=O)CCC(=O)c1ccc(F)cc1 |
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| CAS Datenbank | 366-77-8(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.9%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Benzenebutanoic acid, 4-fluoro-.gamma.-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
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| Hazard Classes and Categories | Acute Tox. 4 (88.9%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29183000 |
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| R-Sätze (R) | 36/37/38-20/21/22-22 |
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| Gefahrensymbole | Xn,C,Xi |
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| hazard_note | Corrosive |
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| Sicherheitshinweise (S) | 36/37/39-26-22-24/25 |
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| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
7-Fluoro-1-tetralone was prepared from 3-(4-fluorobenzoyl)-propionic acid by Wolff-Kishner reduction followed by ring closure with polyphosphoric acid and other substituted 1-tetralones where commercially available. Reduction of 3-(4-fluorobenzoyl)propionic acid with an excess of tert-butylamine borane (TBAB) in the presence of AlCl3 provided 4-(4-fluorophenyl)-1-butanol (87) in 63% yield for the synthesis of LM-1507 sodium salt. Penfluridol 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-chloro-3-trifluoromethylphenyl)- 4-hydroxypiperidine, C 28 H 27 ClF 5 NO, M r 523.99, mp 105 - 107°C, is obtained by reducing the ketone of 3-(4-fluorobenzoyl)propionic acid into a lactone.
